5 results on '"Marc P. Coons"'
Search Results
2. Optimizing electronic structure simulations on a trapped-ion quantum computer using problem decomposition
- Author
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Erika Lloyd, Valentin Senicourt, Arman Zaribafiyan, Takeshi Yamazaki, Shunji Matsuura, Yukio Kawashima, Marc P. Coons, Alejandro J. Garza, Sonika Johri, Nima Alidoust, Jungsang Kim, Andrii O. Maksymov, Jason H. V. Nguyen, Yunseong Nam, and Lee M. J. Huntington
- Subjects
Density matrix ,Quantum Physics ,Computer science ,Physics ,QC1-999 ,FOS: Physical sciences ,General Physics and Astronomy ,Electronic structure ,Astrophysics ,Computational science ,QB460-466 ,Coupled cluster ,Qubit ,Decomposition (computer science) ,Physics::Atomic Physics ,Quantum Physics (quant-ph) ,Quantum ,Trapped ion quantum computer ,Quantum computer - Abstract
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum hardware. Here, we experimentally demonstrate an end-to-end pipeline that focuses on minimizing quantum resources while maintaining accuracy. Using density matrix embedding theory as a problem decomposition technique, and an ion-trap quantum computer, we simulate a ring of 10 hydrogen atoms without freezing any electrons. The originally 20-qubit system is decomposed into 10 two-qubit problems, making it amenable to currently available hardware. Combining this decomposition with a qubit coupled cluster circuit ansatz, circuit optimization, and density matrix purification, we accurately reproduce the potential energy curve in agreement with the full configuration interaction energy in the minimal basis set. Our experimental results are an early demonstration of the potential for problem decomposition to accurately simulate large molecules on quantum hardware. Problem decomposition methods may help to overcome the size limitations of quantum hardware and allow largescale electronic structure simulations. Here, a method to simulate a ten-atom Hydrogen ring by decomposing it into smaller fragments that are amenable to a currently available trapped ion quantum computer is demonstrated experimentally.
- Published
- 2021
3. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
- Author
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Dimitri Kosenkov, K. Birgitta Whaley, Dennis Barton, Abdulrahman Aldossary, Sam F. Manzer, Wojciech Skomorowski, Matthew Goldey, Ksenia B. Bravaya, Leif D. Jacobson, Gergely Kis, Anna I. Krylov, Aaditya Manjanath, Norm M. Tubman, Bang C. Huynh, Shane R. Yost, Barry D. Dunietz, Hainam Do, Sina Yeganeh, Shervin Fatehi, Stephen E. Mason, Warren J. Hehre, Sahil Gulania, Martin Head-Gordon, Alexander C. Paul, Jeffrey B. Neaton, István Ladjánszki, Matthias Schneider, Prashant Uday Manohar, Maximilian Scheurer, Simon A. Maurer, Adrian L. Dempwolff, Dmitry Zuev, Zachary C. Holden, Jan Wenzel, Eric J. Sundstrom, Phil Klunzinger, Jia Deng, Daniel S. Levine, Kristina D. Closser, David W. Small, Hanjie Jiang, Bernard R. Brooks, Alexandre Tkatchenko, Vale Cofer-Shabica, Xing Zhang, Nickolai Sergueev, Jonathan Thirman, Ádám Jász, Ethan Alguire, Keith V. Lawler, Chao-Ping Hsu, Saswata Dasgupta, Narbe Mardirossian, David Casanova, Pierpaolo Morgante, Andrew Behn, Vishikh Athavale, WanZhen Liang, Matthias Loipersberger, Arie Landau, Andreas Dreuw, Qingguo Feng, James R. Gayvert, Tomasz Adam Wesolowski, Thomas Kus, Alexander Zech, Daniel Lefrancois, Kirill Khistyaev, Oleg A. Vydrov, Marc P. Coons, Bushra Alam, Fenglai Liu, Alan D. Chien, Yu Zhang, Andreas W. Hauser, Stefanie A. Mewes, You Sheng Lin, Zheng Pei, Evgeny Epifanovsky, Run R. Li, Michael F. Herbst, Joseph Gomes, Thomas R. Furlani, Tim Stauch, Abel Carreras, Joonho Lee, Erum Mansoor, John M. Herbert, Yu-Chuan Su, Maxim V. Ivanov, Maximilian F. S. J. Menger, György Cserey, Ryan P. Steele, Yousung Jung, Anastasia O. Gunina, Vitaly A. Rassolov, Daniel S. Lambrecht, Zhen Tao, Fabijan Pavošević, Yves A. Bernard, Michael Diedenhofen, Igor Ying Zhang, Paul R. Horn, Hung Hsuan Lin, Roberto Peverati, William A. Goddard, Yihan Shao, Shirin Faraji, Pavel Pokhilko, Tarek Scheele, Andrew T.B. Gilbert, Triet Friedhoff, Dirk R. Rehn, Kaushik D. Nanda, Susi Lehtola, Jeng-Da Chai, Hugh G. A. Burton, Alexander A. Kunitsa, Qinghui Ge, Ádám Rák, Elliot Rossomme, Hyunjun Ji, Jing Kong, Kuan-Yu Liu, Adrian F. Morrison, Yi-Pei Li, Troy Van Voorhis, Nicholas J. Mayhall, Simon C. McKenzie, Sven Kähler, H. Lee Woodcock, Stefan Prager, Xintian Feng, Manuel Hodecker, Thomas-C. Jagau, Takashi Tsuchimochi, Peter Gill, Adrian W. Lange, Ryan M. Richard, Robert A. DiStasio, Kevin Carter-Fenk, Ying Zhu, Tim Kowalczyk, Joong Hoon Koh, Ilya Kaliman, Peter F. McLaughlin, John Parkhill, Gábor János Tornai, Caroline M. Krauter, Zhengting Gan, Eloy Ramos-Cordoba, Marcus Liebenthal, Donald G. Truhlar, Jiashu Liang, Joseph E. Subotnik, Arne Luenser, Nicole Bellonzi, Sonia Coriani, Andreas Klamt, Aleksandr V. Marenich, Shaama Mallikarjun Sharada, Zsuzsanna Koczor-Benda, Yuezhi Mao, Shannon E. Houck, Marta L. Vidal, Emil Proynov, C. William McCurdy, J. Wayne Mullinax, Mario Hernández Vera, Khadiza Begam, Alán Aspuru-Guzik, Jon Witte, Laura Koulias, Felix Plasser, Christopher J. Stein, Alec F. White, Jan-Michael Mewes, Romit Chakraborty, Ka Un Lao, Suranjan K. Paul, Teresa Head-Gordon, Karl Y Kue, Po Tung Fang, Zhi-Qiang You, Cristina E. González-Espinoza, Jie Liu, Diptarka Hait, Alan E. Rask, Phillip H.P. Harbach, Nicholas A. Besley, Kun Yao, Benjamin J. Albrecht, Benjamin Kaduk, Jae-Hoon Kim, Gergely Gidofalvi, A. Eugene DePrince, Thomas Markovich, Eric J. Berquist, Marc de Wergifosse, Alexis T. Bell, Christopher J. Cramer, Adam Rettig, Garrette Paran, Shan Ping Mao, Katherine J. Oosterbaan, Paul M. Zimmerman, Christian Ochsenfeld, J. Andersen, Magnus W. D. Hanson-Heine, Jörg Kussmann, Lyudmila V. Slipchenko, Alex J. W. Thom, Sebastian Ehlert, Atsushi Yamada, Srimukh Prasad Veccham, Kerwin Hui, Fazle Rob, Xunkun Huang, Bhaskar Rana, Sharon Hammes-Schiffer, Department of Chemistry, and Theoretical Chemistry
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116 Chemical sciences ,GENERALIZED-GRADIENT-APPROXIMATION ,RAY-ABSORPTION SPECTRA ,FRAGMENT POTENTIAL METHOD ,General Physics and Astronomy ,Physics, Atomic, Molecular & Chemical ,010402 general chemistry ,Decomposition analysis ,01 natural sciences ,Quantum chemistry ,Software ,TRANSFER EXCITED-STATES ,DENSITY-FUNCTIONAL-THEORY ,DIAGRAMMATIC CONSTRUCTION SCHEME ,0103 physical sciences ,ddc:530 ,Physical and Theoretical Chemistry ,Graphics ,ENERGY DECOMPOSITION ANALYSIS ,Physics ,Science & Technology ,010304 chemical physics ,Chemistry, Physical ,business.industry ,Suite ,GAUSSIAN-BASIS SETS ,Physik (inkl. Astronomie) ,Modular design ,3. Good health ,0104 chemical sciences ,MOLECULAR-ORBITAL METHODS ,Chemistry ,Diagrammatic reasoning ,Physical Sciences ,Perturbation theory (quantum mechanics) ,business ,Software engineering ,SELF-CONSISTENT-FIELD - 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. 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
4. Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments
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Prakash Verma, Arman Zaribafiyan, Lee M. J. Huntington, Takeshi Yamazaki, Marc P. Coons, and Yukio Kawashima
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Physics ,Quantum Physics ,FOS: Physical sciences ,General Physics and Astronomy ,Electronic structure ,Quantum chemistry ,Reduction (complexity) ,Qubit ,Quantum algorithm ,Statistical physics ,Physical and Theoretical Chemistry ,Quantum Physics (quant-ph) ,Quantum ,Basis set ,Quantum computer - Abstract
The method of increments and frozen natural orbital (MI-FNO) framework is introduced to help expedite the application of noisy, intermediate-scale quantum~(NISQ) devices for quantum chemistry simulations. The MI-FNO framework provides a systematic reduction of the occupied and virtual orbital spaces for quantum chemistry simulations. The correlation energies of the resulting increments from the MI-FNO reduction can then be solved by various algorithms, including quantum algorithms such as the phase estimation algorithm and the variational quantum eigensolver (VQE). The unitary coupled-cluster singles and doubles VQE framework is used to obtain correlation energies for the case of small molecules (i.e., BeH$_2$, CH$_4$, NH$_3$, H$_2$O, and HF) using the cc-pVDZ basis set. The quantum resource requirements are estimated for a constrained geometry complex (CGC) catalyst that is utilized in industrial settings for the polymerization of $\alpha$-olefins. We show that the MI-FNO approach provides a significant reduction in the qubit requirements relative to the full system simulations. We propose that the MI-FNO framework can create scalable examples of quantum chemistry problems that are appropriate for assessing the progress of NISQ devices.
- Published
- 2021
5. Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface
- Author
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John M. Herbert and Marc P. Coons
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Physics ,Electron density ,010304 chemical physics ,Implicit solvation ,Solvation ,General Physics and Astronomy ,Non-equilibrium thermodynamics ,Electronic structure ,Dielectric ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Computational physics ,Polarizability ,Ionization ,0103 physical sciences ,Physical and Theoretical Chemistry - Abstract
Widely used continuum solvation models for electronic structure calculations, including popular polarizable continuum models (PCMs), usually assume that the continuum environment is isotropic and characterized by a scalar dielectric constant, e. This assumption is invalid at a liquid/vapor interface or any other anisotropic solvation environment. To address such scenarios, we introduce a more general formalism based on solution of Poisson's equation for a spatially varying dielectric function, e(r). Inspired by nonequilibrium versions of PCMs, we develop a similar formalism within the context of Poisson's equation that includes the out-of-equilibrium dielectric response that accompanies a sudden change in the electron density of the solute, such as that which occurs in a vertical ionization process. A multigrid solver for Poisson's equation is developed to accommodate the large spatial grids necessary to discretize the three-dimensional electron density. We apply this methodology to compute vertical ionization energies (VIEs) of various solutes at the air/water interface and compare them to VIEs computed in bulk water, finding only very small differences between the two environments. VIEs computed using approximately two solvation shells of explicit water molecules are in excellent agreement with experiment for F-(aq), Cl-(aq), neat liquid water, and the hydrated electron, although errors for Li+(aq) and Na+(aq) are somewhat larger. Nonequilibrium corrections modify VIEs by up to 1.2 eV, relative to models based only on the static dielectric constant, and are therefore essential to obtain agreement with experiment. Given that the experiments (liquid microjet photoelectron spectroscopy) may be more sensitive to solutes situated at the air/water interface as compared to those in bulk water, our calculations provide some confidence that these experiments can indeed be interpreted as measurements of VIEs in bulk water.
- Published
- 2018
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