List of works - Alexander Yu Sokolov

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

scientific article

A transformed framework for dynamic correlation in multireference problems ⬇️

scientific article published on 01 March 2015

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

scientific article published on 01 December 2020

BeCH2: The Simplest Metal Carbene. High Levels of Theory ⬇️

scientific article published on September 12, 2013

Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics

scientific article published on June 2014

Can density cumulant functional theory describe static correlation effects?

scientific article published in June 2015

Characterization of the t-Butyl Radical and Its Elusive Anion

scientific article published on 08 October 2012

Conical intersections and low-lying electronic states of tetrafluoroethylene

scientific article published on 21 May 2014

Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).

scientific article published in August 2014

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

scientific article published on 01 February 2016

Four-Coordinate Copper Halonitrosyl {CuNO}10 Complexes

scientific article published on 24 June 2019

Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges.

scientific article published on 17 September 2013

Ground and excited state properties of photoactive platinum(iv) diazido complexes: Theoretical considerations ⬇️

scientific article published on June 27, 2011

Linear-Response Density Cumulant Theory for Excited Electronic States

scientific article published on 05 July 2018

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

scientific article published on 01 November 2018

Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark

scientific article published on 23 September 2021

Orbital-optimized density cumulant functional theory

scientific article published in November 2013

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

scientific article

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

scientific article published on 01 May 2020

Recent developments in the PySCF program package

scientific article published on 01 July 2020

Second-Order Multireference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems

scientific article published on 01 October 2019

Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory

scientific article published on 20 February 2019

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

scientific article published on 8 September 2016

Structures and Transition States of Ge2CH2 ⬇️

scientific article published on July 2, 2013

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

scientific article published on 01 December 2019

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.

scientific article published in June 2017

List of works by Alexander Yu Sokolov