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786 results on '"Singh, Yashpal"'

27. A Numerical Analysis of Mechanical Behavior of Additive Manufactured Polylactic Acid (PLA) Specimen Through Finite Element Method

Author

Rizwee, Mumtaz, Kumar, Deepak, Singh, Yashpal, Kumar, Rahul, Chaari, Fakher, Series Editor, Gherardini, Francesco, Series Editor, Ivanov, Vitalii, Series Editor, Haddar, Mohamed, Series Editor, Cavas-Martínez, Francisco, Editorial Board Member, di Mare, Francesca, Editorial Board Member, Kwon, Young W., Editorial Board Member, Tolio, Tullio A.M., Editorial Board Member, Trojanowska, Justyna, Editorial Board Member, Schmitt, Robert, Editorial Board Member, Xu, Jinyang, Editorial Board Member, Kumar, Deepak, editor, Sahoo, Vineet, editor, Mandal, Ashok Kumar, editor, and Shukla, Karunesh Kumar, editor

Published
2024
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43. Multiscale Characterization of the Influence of the Organic–Inorganic Interface on the Dielectric Breakdown of Nanocomposites

Author

Pieters, Priscilla F, Lainé, Antoine, Li, He, Lu, Yi-Hsien, Singh, Yashpal, Wang, Lin-Wang, Liu, Yi, Xu, Ting, Alivisatos, A Paul, and Salmeron, Miquel

Subjects
Macromolecular and Materials Chemistry, Chemical Sciences, Engineering, Materials Engineering, Nanotechnology, Bioengineering, interfaces, nanocomposites, self-assembled monolayers, dielectric breakdown, nanoparticles, charge retention, Kelvin probe force microscopy, MSD-General, MSD-Nanocomposites, Nanoscience & Nanotechnology
Abstract

Nanoscale engineered materials such as nanocomposites can display or be designed to enhance their material properties through control of the internal interfaces. Here, we unveil the nanoscale origin and important characteristics of the enhanced dielectric breakdown capabilities of gold nanoparticle/polymer nanocomposites. Our multiscale approach spans from the study of a single chemically designed organic/inorganic interface to micrometer-thick films. At the nanoscale, we relate the improved breakdown strength to the interfacial charge retention capability by combining scanning probe measurements and density functional theory calculations. At the meso- and macroscales, our findings highlight the relevance of the nanoparticle concentration and distribution in determining and enhancing the dielectric properties, as well as identifying this as a crucial limiting factor for the achievable sample size.

Published
2022

45. Implementation of Generic Medical Device Software Integration with Multiple Protocol Support

Author

Raich, Devashri, Singh, Yashpal, Ambhaikar, Asha, Kacprzyk, Janusz, Series Editor, Gomide, Fernando, Advisory Editor, Kaynak, Okyay, Advisory Editor, Liu, Derong, Advisory Editor, Pedrycz, Witold, Advisory Editor, Polycarpou, Marios M., Advisory Editor, Rudas, Imre J., Advisory Editor, Wang, Jun, Advisory Editor, Kaiser, M. Shamim, editor, Xie, Juanying, editor, and Rathore, Vijay Singh, editor

Published
2023
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46. The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA.

Author

Singh, Yashpal, Peralta, Juan E., and Jackson, Koblar A.

Subjects
*DENSITY functionals, *BOND prices, *DENSITY functional theory, *CHEMICAL reactions, *FUNCTIONALS
Abstract

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed orbital-by-orbital analysis of these corrections for three semi-local density functional approximations (DFAs) situated on the three lowest rungs of Jacob's ladder of approximations. The analysis is based on Fermi–Löwdin Orbital Self-Interaction Correction (FLOSIC) calculations performed at several steps along the reaction pathway from the reactants (R) to the transition state (TS) to the products (P) for four representative reactions selected from the BH76 benchmark set. For all three functionals, the major contribution to self-interaction corrections of the barrier heights can be traced to stretched bond orbitals that develop near the TS configuration. The magnitude of the ratio of the self-exchange–correlation energy to the self-Hartree energy (XC/H) for a given orbital is introduced as an indicator of one-electron self-interaction error. XC/H = 1.0 implies that an orbital's self-exchange–correlation energy exactly cancels its self-Hartree energy and that the orbital, therefore, makes no contribution to the SIC in the FLOSIC scheme. For the practical DFAs studied here, XC/H spans a range of values. The largest values are obtained for stretched or strongly lobed orbitals. We show that significant differences in XC/H for corresponding orbitals in the R, TS, and P configurations can be used to identify the major contributors to the SIC of barrier heights and reaction energies. Based on such comparisons, we suggest that barrier height predictions made using the strongly constrained and appropriately normed meta-generalized gradient approximation may have attained the best accuracy possible for a semi-local functional using the Perdew–Zunger SIC approach. [ABSTRACT FROM AUTHOR]

Published
2024
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47. Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems

Author

Singh, Yashpal and Wang, Lin-Wang

Subjects
Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter, Physics - Computational Physics
Abstract

Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding. The routinely used single-shot GW-approximation (G0W0) has an undesirable dependency on the choice of initial exchange-correlation functional. In the literature, many so-called self-consistent GW methods are based on diagonal approximation of G and low-ranking approximation of W. It is thus worth to check how good such approximations are in comparison with the full matrix method. In this work, we consider AlAs, AlP, GaP, and ZnS as the prototype systems to perform sc-GW calculations by expressing the full G matrix using a plane-wave basis set. We compared our sc-GW results with the diagonal G and subspace W approximated sc-GW results (sc-GW-diagG and sc-GW-subW methods). In the sc-GW-diagG method, interacting G is expanded in the eigenvectors of non-interacting G such that only diagonal elements are retained, whereas, the number of eigenmodes is truncated in sc-GW-subW calculations. A systematic analysis of the results obtained from the above techniques is presented. The differences in the quasiparticle bandgap between the approximated and the full matrix sc-GW approaches are mostly less than 1.7% that validates such widely adopted approximations, and also shows how such low-ranking approximation can be used to include higher-order terms like the vertex correction.

Published
2020
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