Kirill Khistyaev

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Program Package, Engineering, Theoretical Inorganic Chemistry +22

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

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

Evgeny Epifanovsky, Dmitry Zuev, Xintian Feng et al. · The Journal of Chemical Physics · 2013 · 160 citations

Numerical Analysis, Spectral Theory, Engineering +23

New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations

Evgeny Epifanovsky, Michael Wormit, Tomasz Kuś et al. · Journal of Computational Chemistry · 2013 · 154 citations

New Implementation, Engineering, Material Simulation +17

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

Arie Landau, Kirill Khistyaev, Stanislav A. Dolgikh et al. · The Journal of Chemical Physics · 2010 · 136 citations

Quantum Dynamic, Engineering, Frozen Natural Orbitals +16