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Theoretical and Computational Chemistry

Working Paper

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Version 2 posted 24 August 2018

929

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Theoretical and Computational Chemistry

Review

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

Version 1 posted 04 November 2022

727

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Theoretical and Computational Chemistry

Working Paper

Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach

Giovanni Li Manni, Daniel Kats, Niklas Liebermann

Version 2 posted 14 October 2022

312

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Chelate Complexes of 3d Transition Metal Ions – A Challenge for Electronic-Structure Methods?

Lukas Hehn, Peter Deglmann, Michael Kühn

Version 2 posted 20 May 2024

365

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Theoretical and Computational Chemistry

Working Paper

Capturing strong correlation in molecules with phaseless auxiliary-field quantum Monte Carlo using generalized Hartree Fock trial wavefunctions

Don Danilov, Brad Ganoe, Mark Munyi, James Shee

Version 1 posted 24 September 2024

281

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Theoretical and Computational Chemistry

Working Paper

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides

Version 2 posted 06 September 2023

452

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Catalysis

Working Paper

Resolution of selectivity steps of CO reduction reaction on copper by quantum Monte Carlo

Roman Fanta, Michal Bajdich

Version 1 posted 09 December 2024

69

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Refine Search

7 results in quantum Monte Carlo in Keywords: quantum Monte Carlo

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach

Chelate Complexes of 3d Transition Metal Ions – A Challenge for Electronic-Structure Methods?

Capturing strong correlation in molecules with phaseless auxiliary-field quantum Monte Carlo using generalized Hartree Fock trial wavefunctions

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

Resolution of selectivity steps of CO reduction reaction on copper by quantum Monte Carlo

7 results in Keywords: quantum Monte Carlo