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8 results in Authors: Pavel Pokhilko

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

484

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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

594

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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

415

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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

415

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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

258

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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

438

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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

388

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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

368

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8 results in Pavel Pokhilko in Authors: Pavel Pokhilko

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

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

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

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

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

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

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

8 results in Authors: Pavel Pokhilko