Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance
- 期刊名称Journal of Chemical Theory and Computation
- 作者Ko, Hsin-Yu; Jia, Junteng; Santra, Biswajit; Wu, Xifan; Car, Roberto; DiStasio, Robert A.
- 印刷ISSN1549-9618
- 电子ISSN1549-9626
- 文件大小2770.92KB
- 发表时间2020-02-11
- DOI10.1021/acs.jctc.9b01167
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