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8 results in Authors: Pavel Pokhilko

Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 03 May 2019

547

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Theoretical and Computational Chemistry

Working Paper

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 09 April 2018

658

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Theoretical and Computational Chemistry

Working Paper

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

Version 1 posted 15 September 2020

467

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Physical Chemistry

Working Paper

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

498

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Theoretical and Computational Chemistry

Working Paper

Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

Pavel Pokhilko, Anna I. Krylov

Version 1 posted 23 December 2019

581

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Theoretical and Computational Chemistry

Working Paper

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani

Version 1 posted 02 July 2020

486

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Physical Chemistry

Working Paper

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Pavel Pokhilko, Robin Shannon, David Glowacki, Hai Wang, Anna I. Krylov

Version 1 posted 22 October 2018

954

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Theoretical and Computational Chemistry

Working Paper

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Saikiran Kotaru, Pavel Pokhilko, Anna Krylov

Version 1 posted 17 October 2022

375

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8 results in Pavel Pokhilko in Authors: Pavel Pokhilko

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

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

8 results in Authors: Pavel Pokhilko