期刊
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
卷 1, 期 1, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/2632-2153/ab7d30
关键词
machine learning; Schrodinger equation; density functional theory; neural network; Gaussian process regression; kernel ridge regression; genetic algorithm
Machine learning (ML) methods have recently been increasingly widely used in quantum chemistry. While ML methods are now accepted as high accuracy approaches to construct interatomic potentials for applications, the use of ML to solve the Schrodinger equation, either vibrational or electronic, while not new, is only now making significant headway towards applications. We survey recent uses of ML techniques to solve the Schrodinger equation, including the vibrational Schrodinger equation, the electronic Schrodinger equation and the related problems of constructing functionals for density functional theory (DFT) as well as potentials which enter semi-empirical approximations to DFT. We highlight similarities and differences and specific difficulties that ML faces in these applications and possibilities for cross-fertilization of ideas.
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