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194 results on '"DePrince, A. Eugene"'

1. Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms

Author

Cortes, Cristian L., DePrince, A. Eugene, and Gray, Stephen K.

Subjects
Quantum Physics, Physics - Chemical Physics
Abstract

Quantum subspace diagonalization (QSD) algorithms have emerged as a competitive family of algorithms that avoid many of the optimization pitfalls associated with parameterized quantum circuit algorithms. While the vast majority of the QSD algorithms have focused on solving the eigenpair problem for ground, excited-state, and thermal observable estimation, there has been a lot less work in considering QSD algorithms for the problem of quantum dynamical simulation. In this work, we propose several quantum Krylov fast-forwarding (QKFF) algorithms capable of predicting long-time dynamics well beyond the coherence time of current quantum hardware. Our algorithms use real-time evolved Krylov basis states prepared on the quantum computer and a multi-reference subspace method to ensure convergence towards high-fidelity, long-time dynamics. In particular, we show that the proposed multi-reference methodology provides a systematic way of trading off circuit depth with classical post-processing complexity. We also demonstrate the efficacy of our approach through numerical implementations for several quantum chemistry problems including the calculation of the auto-correlation and dipole moment correlation functions

Published
2022
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2. The Chronus Quantum software package

Author

Williams‐Young, David B, Petrone, Alessio, Sun, Shichao, Stetina, Torin F, Lestrange, Patrick, Hoyer, Chad E, Nascimento, Daniel R, Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J, Ding, Feizhi, DePrince, A Eugene, Valeev, Edward F, and Li, Xiaosong

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, density functional theory, electronic structure theory, quantum chemistry software, relativistic electronic structure theory, time dependent electronic structure theory, physics.chem-ph, physics.comp-ph, Information Systems, Physical chemistry, Theoretical and computational chemistry
Abstract

The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge-including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory.

Published
2020

3. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Author

Parrish, Robert M, Burns, Lori A, Smith, Daniel GA, Simmonett, Andrew C, DePrince, A Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, and Sherrill, C David

Subjects
Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
Abstract

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

Published
2017

10. Ab initio methods for polariton chemistry

Author

Foley, Jonathan J., McTague, Jonathan F., and DePrince, A. Eugene

Subjects
Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences
Abstract

Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the coupling of electronic, vibrational, and rovibrational transitions to photon modes, which has spurred tremendous theoretical effort to model and explain how polariton formation can influence chemistry. This tutorial review focuses on a particular thrust in theoretical chemistry and chemical physics aimed at merging familiar techniques from ab initio electronic structure theory with cavity quantum electrodynamics, toward the goal of supplying predictive theories for polariton chemistry. Our aim is to emphasize the relevant theoretical details with enough clarity for newcomers to the field to follow, and to present simple and practical code examples to catalyze further development work.

Published
2023

11. Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory

Author

Jones, Grier M., Li, Run. R., DePrince, A. Eugene, and Vogiatzis, Konstantinos D.

Subjects
Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences
Abstract

The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can enable large-scale calculations on such systems, the quality of the solution is limited by the fact that only a subset of known necessary N-representability constraints can be applied to the 2RDM in practical calculations. Here, we demonstrate that violations of partial three-particle (T1 and T2) N-representability conditions, which can be evaluated with knowledge of only the 2RDM, can serve as physics-based features in a machine-learning (ML) protocol for improving energies from v2RDM calculations that consider only two-particle (PQG) conditions. Proof-of principle calculations demonstrate that the model yields substantially improved energies, relative to reference values from configuration-interaction-based calculations.

Published
2023

12. Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories

Author

Liebenthal, Marcus D., Vu, Nam, and DePrince, A. Eugene

Subjects
Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences
Abstract

Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes. We consider two types of calculations. In the first approach (termed "relaxed"), we use a coherent-state-transformed Hamiltonian within the ground- and excited-state portions of the calculations, and cavity-induced orbital relaxation effects are included at the mean-field level. This procedure guarantees that the energy is origin invariant in post-self-consistent-field calculations. In the second approach (termed "unrelaxed"), we ignore the coherent-state transformation and the associated orbital relaxation effects. In this case, ground-state unrelaxed QED-CC calculations pick up a modest origin dependence but otherwise reproduce relaxed QED-CC results within the coherent-state basis. On the other hand, a severe origin dependence manifests in ground-state unrelaxed QED mean-field energies. For excitation energies computed at experimentally realizable coupling strengths, relaxed and unrelaxed QED-EOM-CC results are similar, while significant differences emerge for unrelaxed and relaxed QED-TDDFT. First, QED-EOM-CC and relaxed QED-TDDFT both predict that electronic states that are not resonant with the cavity mode are nonetheless perturbed by the cavity. Unrelaxed QED-TDDFT, on the other hand, fails to capture this effect. Second, in the limit of large coupling strengths, relaxed QED-TDDFT tends to overestimate Rabi splittings, while unrelaxed QED-TDDFT underestimates them, given splittings from relaxed QED-EOM-CC as a reference, and relaxed QED-TDDFT generally does the better job of reproducing the QED-EOM-CC results.

Published
2023

14. Design and Synthesis of Kekulè and Non-Kekulè Diradicaloids via the Radical Periannulation Strategy: The Power of Seven Clar’s Sextets

Author

Kuriakose, Febin, primary, Commodore, Michael, additional, Hu, Chaowei, additional, Fabiano, Catherine J., additional, Sen, Debashis, additional, Li, Run R., additional, Bisht, Shubham, additional, Üngör, Ökten, additional, Lin, Xinsong, additional, Strouse, Geoffrey F., additional, DePrince, A. Eugene, additional, Lazenby, Robert A., additional, Mentink-Vigier, Frederic, additional, Shatruk, Michael, additional, and Alabugin, Igor V., additional

Published
2022
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17. Single Reference Treatment of Strongly Correlated H4and H10Isomers with Richardson–Gaudin States

Author

Johnson, Paul Andrew and DePrince, A. Eugene

Abstract

Richardson–Gaudin (RG) states are employed as a variational wave function ansatz for strongly correlated isomers of H4and H10. In each case, a single RG state describes the seniority-zero sector quite well. Simple natural orbital functionals offer a cheap and reasonable approximation of the outstanding weak correlation in the seniority-zero sector, while systematic improvement is achieved by performing a configuration interaction in terms of RG states.

Published
2023
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22. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, primary, Gilbert, Andrew T. B., additional, Feng, Xintian, additional, Lee, Joonho, additional, Mao, Yuezhi, additional, Mardirossian, Narbe, additional, Pokhilko, Pavel, additional, White, Alec F., additional, Coons, Marc P., additional, Dempwolff, Adrian L., additional, Gan, Zhengting, additional, Hait, Diptarka, additional, Horn, Paul R., additional, Jacobson, Leif D., additional, Kaliman, Ilya, additional, Kussmann, Jörg, additional, Lange, Adrian W., additional, Lao, Ka Un, additional, Levine, Daniel S., additional, Liu, Jie, additional, McKenzie, Simon C., additional, Morrison, Adrian F., additional, Nanda, Kaushik D., additional, Plasser, Felix, additional, Rehn, Dirk R., additional, Vidal, Marta L., additional, You, Zhi-Qiang, additional, Zhu, Ying, additional, Alam, Bushra, additional, Albrecht, Benjamin J., additional, Aldossary, Abdulrahman, additional, Alguire, Ethan, additional, Andersen, Josefine H., additional, Athavale, Vishikh, additional, Barton, Dennis, additional, Begam, Khadiza, additional, Behn, Andrew, additional, Bellonzi, Nicole, additional, Bernard, Yves A., additional, Berquist, Eric J., additional, Burton, Hugh G. A., additional, Carreras, Abel, additional, Carter-Fenk, Kevin, additional, Chakraborty, Romit, additional, Chien, Alan D., additional, Closser, Kristina D., additional, Cofer-Shabica, Vale, additional, Dasgupta, Saswata, additional, de Wergifosse, Marc, additional, Deng, Jia, additional, Diedenhofen, Michael, additional, Do, Hainam, additional, Ehlert, Sebastian, additional, Fang, Po-Tung, additional, Fatehi, Shervin, additional, Feng, Qingguo, additional, Friedhoff, Triet, additional, Gayvert, James, additional, Ge, Qinghui, additional, Gidofalvi, Gergely, additional, Goldey, Matthew, additional, Gomes, Joe, additional, González-Espinoza, Cristina E., additional, Gulania, Sahil, additional, Gunina, Anastasia O., additional, Hanson-Heine, Magnus W. D., additional, Harbach, Phillip H. P., additional, Hauser, Andreas, additional, Herbst, Michael F., additional, Hernández Vera, Mario, additional, Hodecker, Manuel, additional, Holden, Zachary C., additional, Houck, Shannon, additional, Huang, Xunkun, additional, Hui, Kerwin, additional, Huynh, Bang C., additional, Ivanov, Maxim, additional, Jász, Ádám, additional, Ji, Hyunjun, additional, Jiang, Hanjie, additional, Kaduk, Benjamin, additional, Kähler, Sven, additional, Khistyaev, Kirill, additional, Kim, Jaehoon, additional, Kis, Gergely, additional, Klunzinger, Phil, additional, Koczor-Benda, Zsuzsanna, additional, Koh, Joong Hoon, additional, Kosenkov, Dimitri, additional, Koulias, Laura, additional, Kowalczyk, Tim, additional, Krauter, Caroline M., additional, Kue, Karl, additional, Kunitsa, Alexander, additional, Kus, Thomas, additional, Ladjánszki, István, additional, Landau, Arie, additional, Lawler, Keith V., additional, Lefrancois, Daniel, additional, Lehtola, Susi, additional, Li, Run R., additional, Li, Yi-Pei, additional, Liang, Jiashu, additional, Liebenthal, Marcus, additional, Lin, Hung-Hsuan, additional, Lin, You-Sheng, additional, Liu, Fenglai, additional, Liu, Kuan-Yu, additional, Loipersberger, Matthias, additional, Luenser, Arne, additional, Manjanath, Aaditya, additional, Manohar, Prashant, additional, Mansoor, Erum, additional, Manzer, Sam F., additional, Mao, Shan-Ping, additional, Marenich, Aleksandr V., additional, Markovich, Thomas, additional, Mason, Stephen, additional, Maurer, Simon A., additional, McLaughlin, Peter F., additional, Menger, Maximilian F. S. J., additional, Mewes, Jan-Michael, additional, Mewes, Stefanie A., additional, Morgante, Pierpaolo, additional, Mullinax, J. Wayne, additional, Oosterbaan, Katherine J., additional, Paran, Garrette, additional, Paul, Alexander C., additional, Paul, Suranjan K., additional, Pavošević, Fabijan, additional, Pei, Zheng, additional, Prager, Stefan, additional, Proynov, Emil I., additional, Rák, Ádám, additional, Ramos-Cordoba, Eloy, additional, Rana, Bhaskar, additional, Rask, Alan E., additional, Rettig, Adam, additional, Richard, Ryan M., additional, Rob, Fazle, additional, Rossomme, Elliot, additional, Scheele, Tarek, additional, Scheurer, Maximilian, additional, Schneider, Matthias, additional, Sergueev, Nickolai, additional, Sharada, Shaama M., additional, Skomorowski, Wojciech, additional, Small, David W., additional, Stein, Christopher J., additional, Su, Yu-Chuan, additional, Sundstrom, Eric J., additional, Tao, Zhen, additional, Thirman, Jonathan, additional, Tornai, Gábor J., additional, Tsuchimochi, Takashi, additional, Tubman, Norm M., additional, Veccham, Srimukh Prasad, additional, Vydrov, Oleg, additional, Wenzel, Jan, additional, Witte, Jon, additional, Yamada, Atsushi, additional, Yao, Kun, additional, Yeganeh, Sina, additional, Yost, Shane R., additional, Zech, Alexander, additional, Zhang, Igor Ying, additional, Zhang, Xing, additional, Zhang, Yu, additional, Zuev, Dmitry, additional, Aspuru-Guzik, Alán, additional, Bell, Alexis T., additional, Besley, Nicholas A., additional, Bravaya, Ksenia B., additional, Brooks, Bernard R., additional, Casanova, David, additional, Chai, Jeng-Da, additional, Coriani, Sonia, additional, Cramer, Christopher J., additional, Cserey, György, additional, DePrince, A. Eugene, additional, DiStasio, Robert A., additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Furlani, Thomas R., additional, Goddard, William A., additional, Hammes-Schiffer, Sharon, additional, Head-Gordon, Teresa, additional, Hehre, Warren J., additional, Hsu, Chao-Ping, additional, Jagau, Thomas-C., additional, Jung, Yousung, additional, Klamt, Andreas, additional, Kong, Jing, additional, Lambrecht, Daniel S., additional, Liang, WanZhen, additional, Mayhall, Nicholas J., additional, McCurdy, C. William, additional, Neaton, Jeffrey B., additional, Ochsenfeld, Christian, additional, Parkhill, John A., additional, Peverati, Roberto, additional, Rassolov, Vitaly A., additional, Shao, Yihan, additional, Slipchenko, Lyudmila V., additional, Stauch, Tim, additional, Steele, Ryan P., additional, Subotnik, Joseph E., additional, Thom, Alex J. W., additional, Tkatchenko, Alexandre, additional, Truhlar, Donald G., additional, Van Voorhis, Troy, additional, Wesolowski, Tomasz A., additional, Whaley, K. Birgitta, additional, Woodcock, H. Lee, additional, Zimmerman, Paul M., additional, Faraji, Shirin, additional, Gill, Peter M. W., additional, Head-Gordon, Martin, additional, Herbert, John M., additional, and Krylov, Anna I., additional

Published
2021
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26. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C, Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I., Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C, Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., and Krylov, Anna I.

Abstract

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

Published
2021

31. Psi41.4: Open-source software for high-throughput quantum chemistry

Author

Smith, Daniel G. A., primary, Burns, Lori A., additional, Simmonett, Andrew C., additional, Parrish, Robert M., additional, Schieber, Matthew C., additional, Galvelis, Raimondas, additional, Kraus, Peter, additional, Kruse, Holger, additional, Di Remigio, Roberto, additional, Alenaizan, Asem, additional, James, Andrew M., additional, Lehtola, Susi, additional, Misiewicz, Jonathon P., additional, Scheurer, Maximilian, additional, Shaw, Robert A., additional, Schriber, Jeffrey B., additional, Xie, Yi, additional, Glick, Zachary L., additional, Sirianni, Dominic A., additional, O’Brien, Joseph Senan, additional, Waldrop, Jonathan M., additional, Kumar, Ashutosh, additional, Hohenstein, Edward G., additional, Pritchard, Benjamin P., additional, Brooks, Bernard R., additional, Schaefer, Henry F., additional, Sokolov, Alexander Yu., additional, Patkowski, Konrad, additional, DePrince, A. Eugene, additional, Bozkaya, Uğur, additional, King, Rollin A., additional, Evangelista, Francesco A., additional, Turney, Justin M., additional, Crawford, T. Daniel, additional, and Sherrill, C. David, additional

Published
2020
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33. Global hybrid multiconfiguration pair-density functional theory

Author

Mostafanejad, Mohammad, Liebenthal, Marcus Dante, and DePrince, A. Eugene

Subjects
Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Physics::Chemical Physics
Abstract

A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a fraction {\lambda} of the nonlocal exchange interaction, obtained from v2RDM-driven complete active-space self-consistent field (CASSCF) theory, is combined with its local counterpart, obtained from an on-top pair-density functional. The resulting scheme (called {\lambda}-MCPDFT) inherits the benefits of MCPDFT (e.g., its simplicity and the resolution of the symmetry dilemma), and, when combined with the v2RDM approach to CASSCF, {\lambda}-MCPDFT requires only polynomially scaling computational effort. As a result, it can efficiently describe static and dynamical correlation effects in strongly correlated systems. The efficacy of the approach is assessed for several challenging multiconfigurational problems, including the dissociation of molecular nitrogen, the double dissociation of a water molecule, and the 1,3-dipolar cycloadditions of ozone to ethylene and ozone to acetylene in the O3ADD6 benchmark set.

Published
2019

36. Radical Dimerization in a Plastic Organic Crystal Leads to Structural and Magnetic Bistability with Wide Thermal Hysteresis

Author

Dragulescu-Andrasi, Alina, primary, Filatov, Alexander S., additional, Oakley, Richard T., additional, Li, Xiang, additional, Lekin, Kristina, additional, Huq, Ashfia, additional, Pak, Chongin, additional, Greer, Samuel M., additional, McKay, Johannes, additional, Jo, Minyoung, additional, Lengyel, Jeff, additional, Hung, Ivan, additional, Maradzike, Elvis, additional, DePrince, A. Eugene, additional, Stoian, Sebastian A., additional, Hill, Stephen, additional, Hu, Yan-Yan, additional, and Shatruk, Michael, additional

Published
2019
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39. The Chronus Quantum software package

Author

Williams‐Young, David B., primary, Petrone, Alessio, additional, Sun, Shichao, additional, Stetina, Torin F., additional, Lestrange, Patrick, additional, Hoyer, Chad E., additional, Nascimento, Daniel R., additional, Koulias, Lauren, additional, Wildman, Andrew, additional, Kasper, Joseph, additional, Goings, Joshua J., additional, Ding, Feizhi, additional, DePrince, A. Eugene, additional, Valeev, Edward F., additional, and Li, Xiaosong, additional

Published
2019
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41. Spatial and spin symmetry breaking in semidefinite-programming-based Hartree-Fock theory

Author

Nascimento, Daniel R. and DePrince, A. Eugene

Subjects
Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences
Abstract

The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [Phys. Rev. A 89, 010502(R) (2014)]. This formulation of the problem transfers the non-convexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the non-convexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble $N$-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ($S^2$ and $S_3$) symmetry breaking properties. When imposing $S^2$ and $S_3$ symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be--H$_2$ insertion pathway. We also demonstrate numerically that, upon relaxation of $S^2$ and $S_3$ symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory., 9 pages, 6 figures

Published
2017

46. Diphenylisobenzofuran Bound to Nanocrystalline Metal Oxides: Excimer Formation, Singlet Fission, Electron Injection, and Low Energy Sensitization

Author

Banerjee, Tanmay, primary, Hill, Sean P., additional, Hermosilla-Palacios, M. Alejandra, additional, Piercy, Brandon D., additional, Haney, Jess, additional, Casale, Bryan, additional, DePrince, A. Eugene, additional, Losego, Mark D., additional, Kleiman, Valeria D., additional, and Hanson, Kenneth, additional

Published
2018
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48. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Author

Smith, Daniel G. A., primary, Burns, Lori A., additional, Sirianni, Dominic A., additional, Nascimento, Daniel R., additional, Kumar, Ashutosh, additional, James, Andrew M., additional, Schriber, Jeffrey B., additional, Zhang, Tianyuan, additional, Zhang, Boyi, additional, Abbott, Adam S., additional, Berquist, Eric J., additional, Lechner, Marvin H., additional, Cunha, Leonardo A., additional, Heide, Alexander G., additional, Waldrop, Jonathan M., additional, Takeshita, Tyler Y., additional, Alenaizan, Asem, additional, Neuhauser, Daniel, additional, King, Rollin A., additional, Simmonett, Andrew C., additional, Turney, Justin M., additional, Schaefer, Henry F., additional, Evangelista, Francesco A., additional, DePrince, A. Eugene, additional, Crawford, T. Daniel, additional, Patkowski, Konrad, additional, and Sherrill, C. David, additional

Published
2018
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50. Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater.

Author

Schwerdtfeger, Christine A., DePrince, A. Eugene, and Mazziotti, David A.

Subjects
*DENSITY matrices, *HYDROGEN peroxide, *ELECTRONIC excitation, *MICROCLUSTERS, *ENERGY conversion, *EXTRAPOLATION, *ELECTRONIC structure, *WATER
Abstract

Parametrization of the two-electron reduced density matrix (2-RDM) has recently enabled the direct calculation of electronic energies and 2-RDMs at the computational cost of configuration interaction with single and double excitations. While the original Kollmar energy functional yields energies slightly better than those from coupled cluster with single-double excitations, a general family of energy functionals has recently been developed whose energies approach those from coupled cluster with triple excitations [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)]. In this paper we test the parametric 2-RDM method with one of these improved functionals through its application to the conversion of hydrogen peroxide to oxywater. Previous work has predicted the barrier from oxywater to hydrogen peroxide with zero-point energy correction to be 3.3-to-3.9 kcal/mol from coupled cluster with perturbative triple excitations [CCSD(T)] and -2.3 kcal/mol from complete active-space second-order perturbation theory (CASPT2) in augmented polarized triple-zeta basis sets. Using a larger basis set than previously employed for this reaction-an augmented polarized quadruple-zeta basis set (aug-cc-pVQZ)-with extrapolation to the complete basis-set limit, we examined the barrier with two parametric 2-RDM methods and three coupled cluster methods. In the basis-set limit the M parametric 2-RDM method predicts an activation energy of 2.1 kcal/mol while the CCSD(T) barrier becomes 4.2 kcal/mol. The dissociation energy of hydrogen peroxide to hydroxyl radicals is also compared to the activation energy for oxywater formation. We report energies, optimal geometries, dipole moments, and natural occupation numbers. Computed 2-RDMs nearly satisfy necessary N-representability conditions. [ABSTRACT FROM AUTHOR]

Published
2011
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