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An approach to reduce the computational effort in accurate DFT calculations |
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| Authors: | Gong-Yi Hong Xiangqian Hu Fan Wang Le-Min Li |
| Affiliation: | College of Chemistry and Molecular Engineering, The State Key Laboratory of Rare Earth Materials Chemistry and Applications, Peking University, Beijing 100871, PR China |
| Abstract: | An approach is proposed to reduce the computational effort required for solving Kohn–Sham equation through rejecting some unoccupied orbitals with negligible influence on the total energy in the process of iteration. A formula has been derived to estimate the error of the total energy resulted from rejecting some unoccupied orbitals and it is used to set up the threshold for rejection of orbitals. The method has been tested with several representative molecules as samples and the obtained result is satisfactory. |
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