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- W2725535117 abstract "The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn–Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process. We show three test cases proving that we can (1) improve solid properties compared to our previous bulk-derived local pseudopotential generation scheme; (2) refine predicted liquid and solid properties by adding force matching data; and (3) generate a from-scratch, accurate goLPS from the local channel of a non-local pseudopotential. The proposed scheme therefore serves as a full and improved LPS construction protocol." @default.
- W2725535117 created "2017-07-14" @default.
- W2725535117 creator A5004757720 @default.
- W2725535117 creator A5070443504 @default.
- W2725535117 creator A5090200106 @default.
- W2725535117 date "2017-07-25" @default.
- W2725535117 modified "2023-09-25" @default.
- W2725535117 title "Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids" @default.
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- W2725535117 doi "https://doi.org/10.1021/acs.jctc.7b00565" @default.
- W2725535117 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28686438" @default.
- W2725535117 hasPublicationYear "2017" @default.
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