A Conjugate Gradient Method for Electronic Structure Calculations
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Publication:4595782
DOI10.1137/16M1072929zbMath1378.65120arXiv1601.07676OpenAlexW2963898876MaRDI QIDQ4595782
Aihui Zhou, Xiaoying Dai, Zhuang Liu, Li-wei Zhang
Publication date: 6 December 2017
Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1601.07676
optimizationalgorithmnumerical experimentsconjugate gradient methoddensity functional theoryground state energyelectronic structuremolecular systems
Numerical mathematical programming methods (65K05) Nonlinear programming (90C30) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)
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Uses Software
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