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6 results in Keywords: quantum Monte Carlo

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

721

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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

322

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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

253

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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

920

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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

308

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Citations

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

443

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6 results in quantum Monte Carlo in Keywords: quantum Monte Carlo

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

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

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

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

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

6 results in Keywords: quantum Monte Carlo