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Theoretical and Computational Chemistry

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A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

Kaushik Nanda, Anna I. Krylov

Version 1 posted 10 April 2020

314

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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

Version 1 posted 03 May 2019

486

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Theoretical and Computational Chemistry

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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

522

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Theoretical and Computational Chemistry

Working Paper

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

Manoj Kumar Kesharwani, Nitai Sylvetsky, Debashree Manna, Jan M.L. Martin

Version 2 posted 31 January 2018

798

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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

616

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Theoretical and Computational Chemistry

Working Paper

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Nitai Sylvetsky

Version 1 posted 11 March 2020

415

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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Anthony Dutoi, Yuhong Liu

Version 2 posted 28 August 2017

1,151

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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part I, General Formalism

Yuhong Liu, Anthony Dutoi

Version 2 posted 28 August 2017

1,143

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1

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Physical Chemistry

Working Paper

The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory

Kaushik Nanda, Anna Krylov, Jürgen Gauss

Version 1 posted 27 August 2018

341

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Theoretical and Computational Chemistry

Working Paper

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

Sebastian Dick, Marivi Fernandez-Serra

Version 1 posted 06 August 2019

570

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40 results in Coupled cluster in Keywords: Coupled cluster

A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

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

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

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

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

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Excitonic Coupled-cluster Theory: Part I, General Formalism

The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

40 results in Keywords: Coupled cluster