热的
极限(数学)
温度梯度
零温度
数学
零(语言学)
物理
局部密度近似
统计物理学
密度泛函理论
数学分析
量子力学
热力学
语言学
哲学
作者
John F. Kozlowski,Dennis Perchak,Kieron Burke
出处
期刊:Cornell University - arXiv
日期:2023-08-07
被引量:15
标识
DOI:10.48550/arxiv.2308.03319
摘要
Using the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). This numerically-defined thermal GGA reduces to the local approximation in the uniform limit and PBE at zero temperature, and can be fit reasonably accurately (within 8%) assuming the temperature-dependent enhancement is independent of the gradient. This locally thermal PBE satisfies both the coordinate-scaled correlation inequality and the concavity condition, which we prove for finite temperatures. The temperature dependence differs markedly from existing thermal GGA's.
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