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review article

Ab initio quantum chemistry with neural-network wavefunctions

Hermann, Jan
•
Spencer, James
•
Choo, Kenny
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August 9, 2023
Nature Reviews Chemistry

Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery. A key application of machine learning in molecular science is to learn potential energy surfaces or force fields from ab initio solutions of the electronic Schrodinger equation using data sets obtained with density functional theory, coupled cluster or other quantum chemistry (QC) methods. In this Review, we discuss a complementary approach using machine learning to aid the direct solution of QC problems from first principles. Specifically, we focus on quantum Monte Carlo methods that use neural-network ansatzes to solve the electronic Schrodinger equation, in first and second quantization, computing ground and excited states and generalizing over multiple nuclear configurations. Although still at their infancy, these methods can already generate virtually exact solutions of the electronic Schrodinger equation for small systems and rival advanced conventional QC methods for systems with up to a few dozen electrons.

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Type
review article
DOI
10.1038/s41570-023-00516-8
Web of Science ID

WOS:001045120800001

Author(s)
Hermann, Jan
Spencer, James
Choo, Kenny
Mezzacapo, Antonio
Foulkes, W. M. C.
Pfau, David
Carleo, Giuseppe  
Noe, Frank
Date Issued

2023-08-09

Publisher

NATURE PORTFOLIO

Published in
Nature Reviews Chemistry
Subjects

Chemistry, Multidisciplinary

•

Chemistry

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bath configuration-interaction

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diffusion monte-carlo

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state

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representation

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algorithm

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principle

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origins

•

go

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CQSL  
Available on Infoscience
August 28, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/200281
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