期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 200, 期 -, 页码 87-95出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2015.11.004
关键词
Orbital-free density functional theory; Quantum mechanical; Real-space representations; Local pseudopotentials
资金
- National Natural Science Foundation of China [11274136, 11404128]
- Postdoctoral Science Foundation of China [2014M551181, 2015T80294]
- Ministry of Education
- China 973 Program [2011CB808204]
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 local pseudopotentials. However, the widespread adoption of OF-DFT requires further improvement in its efficiency and robustly implemented software. Here we develop a real-space finite-difference (FD) method for the numerical solution of OF-DFT in periodic systems. Instead of the traditional self consistent method, a powerful scheme for energy minimization is introduced to solve the Euler-Lagrange equation. Our approach engages both the real-space finite-difference method and a direct energy minimization scheme for the OF-DFT calculations. The method is coded into the ATLAS software package and benchmarked using periodic systems of solid Mg, Al, and Al3Mg. The test results show that our implementation can achieve high accuracy, efficiency, and numerical stability for large-scale simulations. (C) 2015 Elsevier B.V. All rights reserved.
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