Sokolov AY - Search Results

1

Recent developments in the PySCF program package.

Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, Koh K, Koval P, Lehtola S, Li Z, Liu J, Mardirossian N, McClain JD, Motta M, Mussard B, Pham HQ, Pulkin A, Purwanto W, Robinson PJ, Ronca E, Sayfutyarova ER, Scheurer M, Schurkus HF, Smith JET, Sun C, Sun SN, Upadhyay S, Wagner LK, Wang X, White A, Whitfield JD, Williamson MJ, Wouters S, Yang J, Yu JM, Zhu T, Berkelbach TC, Sharma S, Sokolov AY, Chan GK. Sun Q, et al. Among authors: sokolov ay. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948

2

A transformed framework for dynamic correlation in multireference problems.

Sokolov AY, Chan GK. Sokolov AY, et al. J Chem Phys. 2015 Mar 28;142(12):124107. doi: 10.1063/1.4916315. J Chem Phys. 2015. PMID: 25833565 Free article.

3

Erratum: "A transformed framework for dynamic correlation in multireference problems" [J. Chem. Phys. 142, 124107 (2015)].

Sokolov AY, Chan GK. Sokolov AY, et al. J Chem Phys. 2016 Feb 7;144(5):059901. doi: 10.1063/1.4941607. J Chem Phys. 2016. PMID: 26851935 No abstract available.

4

A time-dependent formulation of multi-reference perturbation theory.

Sokolov AY, Chan GK. Sokolov AY, et al. J Chem Phys. 2016 Feb 14;144(6):064102. doi: 10.1063/1.4941606. J Chem Phys. 2016. PMID: 26874477 Free article.

5

Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds.

Wang X, Sokolov AY, Turney JM, Schaefer HF. Wang X, et al. Among authors: sokolov ay. J Chem Theory Comput. 2016 Oct 11;12(10):4833-4842. doi: 10.1021/acs.jctc.6b00589. Epub 2016 Sep 21. J Chem Theory Comput. 2016. PMID: 27606799

6

Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes.

Sokolov AY, Guo S, Ronca E, Chan GK. Sokolov AY, et al. J Chem Phys. 2017 Jun 28;146(24):244102. doi: 10.1063/1.4986975. J Chem Phys. 2017. PMID: 28668022

7

Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation.

Sokolov AY. Sokolov AY. J Chem Phys. 2018 Nov 28;149(20):204113. doi: 10.1063/1.5055380. J Chem Phys. 2018. PMID: 30501254

8

Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation.

Banerjee S, Sokolov AY. Banerjee S, et al. Among authors: sokolov ay. J Chem Phys. 2019 Dec 14;151(22):224112. doi: 10.1063/1.5131771. J Chem Phys. 2019. PMID: 31837698

9

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, Schriber JB, Xie Y, Glick ZL, Sirianni DA, O'Brien JS, Waldrop JM, Kumar A, Hohenstein EG, Pritchard BP, Brooks BR, Schaefer HF 3rd, Sokolov AY, Patkowski K, DePrince AE 3rd, Bozkaya U, King RA, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Smith DGA, et al. Among authors: sokolov ay. J Chem Phys. 2020 May 14;152(18):184108. doi: 10.1063/5.0006002. J Chem Phys. 2020. PMID: 32414239 Free PMC article.

10

Assessing the orbital-optimized unitary Ansatz for density cumulant theory.

Misiewicz JP, Turney JM, Schaefer HF 3rd, Sokolov AY. Misiewicz JP, et al. Among authors: sokolov ay. J Chem Phys. 2020 Dec 28;153(24):244102. doi: 10.1063/5.0036512. J Chem Phys. 2020. PMID: 33380073

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