期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 2, 期 3, 页码 835-839出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct050275a
关键词
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A geometry optimization method using an energy-represented direct inversion in the iterative subspace algorithm, GEDIIS, is introduced and compared with another DIIS formulation ( controlled GDIIS) and the quasi-Newton rational function optimization (RFO) method. A hybrid technique that uses different methods at various stages of convergence is presented. A set of test molecules is optimized using the hybrid, GEDIIS, controlled GDIIS, and RFO methods. The hybrid method presented in this paper results in smooth, well-behaved optimization processes. The optimization speed is the fastest among the methods considered.
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