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Updated: Jun 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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通过使用通用机器学习的功能近似来弥合电子和经典的密度函数理论

Michelle M Kelley1, Joshua Quinton2, Kamron Fazel1

  • 1Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.

The Journal of chemical physics
|October 8, 2024
PubMed
概括

机器学习正在为电子和流体系统中的密度函数理论 (DFT) 计算创建通用非局部函数. 这种方法在各种应用中实现了高精度,统一了不同的研究方法.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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