期刊
CHEMICAL PHYSICS LETTERS
卷 647, 期 -, 页码 31-35出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2016.01.033
关键词
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资金
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences
- National Science Foundation [1333500]
- Minnesota: AFOSR [FA9550-15-1-0207]
- NSF-PIRE [OISE-0967140]
- ONR [N00014-14-1-0714]
- MURI [FA9550-12-1-0458]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1333500] Funding Source: National Science Foundation
Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization of DIIS in which Pulay extrapolation is performed at periodic intervals rather than on every self-consistent field iteration, and linear mixing is performed on all other iterations. We demonstrate through numerical tests on a wide variety of materials systems in the framework of density functional theory that the proposed generalization of Pulay's method significantly improves its robustness and efficiency. (C) 2016 Elsevier B.V. All rights reserved.
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