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Finite-temperature DFT

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2 results in Keywords: Finite-temperature DFT

Theoretical and Computational Chemistry

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Fang Liu, Chenru Duan, Heather Kulik

Version 2 posted 27 July 2020

1,165

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Theoretical and Computational Chemistry

Single-Point Grand Potential and Nuclear Derivatives of Finite-Temperature Kohn-Sham Density-Functional Theory

Yichi ZHANG, Ka Lok Chan, Fu Kit Sheong

Version 3 posted 24 July 2024

275

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