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Theoretical and Computational Chemistry

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quantum monte carlo

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5 results in Keywords: quantum monte carlo

Theoretical and Computational Chemistry

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

654

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Theoretical and Computational Chemistry

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

401

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Theoretical and Computational Chemistry

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Version 2 posted 24 August 2018

893

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Theoretical and Computational Chemistry

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

280

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1

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Theoretical and Computational Chemistry

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

Lukas Hehn, Peter Deglmann, Michael Kühn

Version 1 posted 07 December 2023

180

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