Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

R. Archibald; J. T. Krogel; P. R. C. Kent

doi:10.1063/1.5040584

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

The Journal of Chemical Physics ◽

10.1063/1.5040584 ◽

2018 ◽

Vol 149 (16) ◽

pp. 164116 ◽

Cited By ~ 3

Author(s):

R. Archibald ◽

J. T. Krogel ◽

P. R. C. Kent

Keyword(s):

Monte Carlo ◽

Gaussian Process ◽

Quantum Monte Carlo ◽

Energy Surfaces

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Two aspects of quantum monte carlo: Determination of accurate wavefunctions and determination of potential energy surfaces of molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.560360826 ◽

2009 ◽

Vol 36 (S23) ◽

pp. 217-230 ◽

Cited By ~ 10

Author(s):

C. J. Umrigar

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Quantum Monte Carlo ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Calculation of potential energy surfaces with quantum Monte Carlo as a useful tool for the design of green chemical syntheses: The HOCO radical test case

10.1016/b978-0-12-819879-7.00007-6 ◽

2022 ◽

pp. 183-191

Author(s):

Claudio Amovilli ◽

Franca M. Floris

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Quantum Monte Carlo ◽

Potential Energy Surfaces ◽

Test Case ◽

Energy Surfaces

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Differential diffusion quantum Monte Carlo method: Determination of potential energy surfaces of molecules

Chinese Journal of Chemistry ◽

10.1002/cjoc.19990170309 ◽

2010 ◽

Vol 17 (3) ◽

pp. 267-273

Author(s):

Hong-Xin Huang ◽

Ze-Xing Cao ◽

Xian-Biao Zeng ◽

Ze-Lin Li ◽

Yue Zeng ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Potential Energy ◽

Quantum Monte Carlo ◽

Potential Energy Surfaces ◽

Differential Diffusion ◽

Quantum Monte Carlo Method ◽

Energy Surfaces

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Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF)2 and its isotopomers from quantum Monte Carlo calculations

The Journal of Chemical Physics ◽

10.1063/1.461486 ◽

1991 ◽

Vol 95 (1) ◽

pp. 28-59 ◽

Cited By ~ 232

Author(s):

Martin Quack ◽

Martin A. Suhm

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Quantum Monte Carlo ◽

Potential Energy Surfaces ◽

Intramolecular Dynamics ◽

Monte Carlo Calculations ◽

Rovibrational Spectra ◽

Energy Surfaces

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Quantum Monte Carlo Approaches for Correlated Systems

10.1017/9781316417041 ◽

2017 ◽

Cited By ~ 70

Author(s):

Federico Becca ◽

Sandro Sorella

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Correlated Systems

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APPLYING QUANTUM MONTE CARLO TO THE ELECTRONIC STRUCTURE PROBLEM

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tk13 ◽

2016 ◽

Author(s):

Andrew Powell ◽

Richard Dawes

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Structure Problem

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Quantum Monte Carlo Methods in Equilibrium and Nonequilibrium Systems

10.1007/978-3-642-83154-6 ◽

1987 ◽

Cited By ~ 29

Keyword(s):

Monte Carlo ◽

Monte Carlo Methods ◽

Quantum Monte Carlo ◽

Nonequilibrium Systems ◽

Quantum Monte Carlo Methods

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Diffusion quantum Monte Carlo

Physics Subject Headings (PhySH) ◽

10.29172/b9e02b47-e089-442d-ad1c-a29f2e65c709 ◽

2018 ◽

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo

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Determining the Complexity of the Quantum Adiabatic Algorithm using Quantum Monte Carlo Simulations

10.21236/ada579742 ◽

2012 ◽

Author(s):

A. P. Young

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Quantum Monte Carlo ◽

Quantum Monte Carlo Simulations

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A simple variational quantum Monte Carlo-effective mass approach for excitons and trions in quantum dots

Computer Physics Communications ◽

10.1016/j.cpc.2020.107782 ◽

2021 ◽

Vol 261 ◽

pp. 107782

Author(s):

Josep Planelles ◽

Juan I. Climente

Keyword(s):

Quantum Dots ◽

Monte Carlo ◽

Effective Mass ◽

Quantum Monte Carlo ◽

Effective Mass Approach

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