First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

Authors :: Zhuo Ye
Kai-Ming Ho
Yongxin Yao
Cai-Zhuang Wang
Source :: Molecular Physics. 118
Publication Year :: 2020
Publisher :: Informa UK Limited, 2020.
Abstract: We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM met...

Subjects :: Minimisation (psychology)
Physics
010304 chemical physics
Biophysics
010402 general chemistry
Condensed Matter Physics
01 natural sciences
Diatomic molecule
0104 chemical sciences
Computational physics
Excited state
Conjugate gradient method
0103 physical sciences
Benchmark (computing)
Physical and Theoretical Chemistry
Total energy
Ground state
Molecular Biology

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