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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

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Self-consistent field method for open-shell systems within the density-matrix functional theory

Marinela Irimia1, Jian Wang2

  • 1International School, Huzhou University, Zhejiang, China.

Journal of Computational Chemistry
|September 13, 2023
PubMed

Keywords:
UHFdensity matrix functional theoryelectron correlationinformation entropy

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