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The Journal of Chemical Physics
|
July 22, 2019
General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
Pavel Pokhilko, Evgeny Epifanovsky, Anna I Krylov
Journal of Chemical Theory and Computation
|
July 4, 2018
Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom
Pavel Pokhilko, Evgeny Epifanovsky, Anna I Krylov
The Journal of Physical Chemistry Letters
|
August 22, 2015
Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer
Ksenia B Bravaya, Evgeny Epifanovsky, Anna I Krylov
Journal of Chemical Theory and Computation
|
February 19, 2015
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals
Samuel F Manzer, Evgeny Epifanovsky, Martin Head-Gordon
Journal of Computational Chemistry
|
October 29, 2018
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states
Adrian F Morrison, Evgeny Epifanovsky, John M Herbert
The Journal of Chemical Physics
|
November 15, 2022
An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening
Felix Zeller, Eric Berquist, Evgeny Epifanovsky, et al.
The Journal of Chemical Physics
|
July 6, 2019
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks
Xintian Feng, Evgeny Epifanovsky, Jürgen Gauss, et al.
The Journal of Chemical Physics
|
April 6, 2013
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples
Ksenia B Bravaya, Dmitry Zuev, Evgeny Epifanovsky, et al.
Journal of Chemical Theory and Computation
|
January 11, 2017
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes
Joonho Lee, David W Small, Evgeny Epifanovsky, et al.
Journal of Chemical Theory and Computation
|
November 30, 2018
Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation
J Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi, et al.
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of 5
Search research articles
Search
Showing results (1-10 of 41) with videos related to
Sort By:
Page
of 5
The Journal of Chemical Physics
|
July 22, 2019
General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
Pavel Pokhilko, Evgeny Epifanovsky, Anna I Krylov
Journal of Chemical Theory and Computation
|
July 4, 2018
Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom
Pavel Pokhilko, Evgeny Epifanovsky, Anna I Krylov
The Journal of Physical Chemistry Letters
|
August 22, 2015
Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer
Ksenia B Bravaya, Evgeny Epifanovsky, Anna I Krylov
Journal of Chemical Theory and Computation
|
February 19, 2015
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals
Samuel F Manzer, Evgeny Epifanovsky, Martin Head-Gordon
Journal of Computational Chemistry
|
October 29, 2018
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states
Adrian F Morrison, Evgeny Epifanovsky, John M Herbert
The Journal of Chemical Physics
|
November 15, 2022
An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening
Felix Zeller, Eric Berquist, Evgeny Epifanovsky, et al.
The Journal of Chemical Physics
|
July 6, 2019
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks
Xintian Feng, Evgeny Epifanovsky, Jürgen Gauss, et al.
The Journal of Chemical Physics
|
April 6, 2013
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples
Ksenia B Bravaya, Dmitry Zuev, Evgeny Epifanovsky, et al.
Journal of Chemical Theory and Computation
|
January 11, 2017
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes
Joonho Lee, David W Small, Evgeny Epifanovsky, et al.
Journal of Chemical Theory and Computation
|
November 30, 2018
Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation
J Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi, et al.
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