ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progress in constructing kinetic energy functionals and...

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Veröffentlicht in:	Computer physics communications 2016-03, Vol.200, p.87-95
Hauptverfasser:	Mi, Wenhui, Shao, Xuecheng, Su, Chuanxun, Zhou, Yuanyuan, Zhang, Shoutao, Li, Quan, Wang, Hui, Zhang, Lijun, Miao, Maosheng, Wang, Yanchao, Ma, Yanming
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Computational efficiency Computer simulation Density functional theory Finite difference method Local pseudopotentials Mathematical analysis Mathematical models Orbital-free density functional theory Quantum mechanical Real-space representations Software packages
Online-Zugang:	Volltext
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