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Updated: Jun 25, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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对于分子和固体的轨道分辨率DFT+U

Eric Macke1, Iurii Timrov2, Nicola Marzari2,3

  • 1Faculty of Production Engineering, Bremen Center for Computational Materials Science and MAPEX Center for Materials and Processes, Hybrid Materials Interfaces Group, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany.

Journal of chemical theory and computation
|May 31, 2024
PubMed
概括

我们为密度函数理论 (DFT) 开发了一个轨道解析的哈伯德U校正. 这种方法显著改善了具有局部和混合电子状态的材料的预测,为复杂系统提供了更准确的方法.

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