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Updated: Sep 16, 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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向扩展分子的量子中心模拟:以密度矩阵嵌入理论增强的基于样本的量子诊断

Akhil Shajan1,2, Danil Kaliakin1, Abhishek Mitra1

  • 1Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States.

Journal of chemical theory and computation
|July 8, 2025
PubMed
概括

量子嵌入方法,如密度矩阵嵌入理论 (DMET) 与基于样本的量子诊断 (SQD) 相结合,准确计算分子基本状态属性. 这种混合方法将近期量子设备上的更大的分子进行量子计算.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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