Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4967319
Keywords
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Funding
- National Natural Science Foundation of China [11274136, 11404128, 11534003]
- National Key Research and Development Program of China [2016YFB0201200]
- Ministry of Education
- National Key Laboratory of Shock Wave and Detonation Physics
- China Postdoctoral Science Foundations [2015T80294, 2014M551181]
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We propose a simple O (N logN) scaling expression in reciprocal space for evaluating the ion-electron potential of crystalline solids. The expression replaces the long-range ion-electron potential with an equivalent localized charge distribution and corresponding boundary conditions on the unit cell. Given that no quadratic scaling structure factor is required-as used in traditional methods-the expression shows the inherent O (N logN) behavior, and is well suited to simulating large-scale systems within orbital-free density functional theory. The scheme is implemented in the ATLAS software package and benchmarked by using a solid Mg body-centered cubic lattice containing tens of thousands of atoms in the unit cell. The test results show that the method can efficiently simulate large scale crystals with high computational accuracy. Published by AIP Publishing.
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