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Updated: Jun 21, 2025

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
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Published on: May 23, 2018

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对于5f-元素的密度功能紧密结合的有效参数化:一个Th-O案例研究

Chang Liu1, Néstor F Aguirre1, Marc J Cawkwell1

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Journal of chemical theory and computation
|July 11, 2024
PubMed
概括

对f元素进行密度函数紧密结合 (DFTB) 模型的参数化在计算上是昂贵的. 本研究介绍了有效的方法,包括按轨道组进行校正和加速优化,以减少f元素DFTB模型的参数和计算成本.

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