乐胖代购免代理版

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From our accuracy benchmark analysis, PS grids, PS dealiasing functions, PS atomic corrections, PS multigrid strategy, PS length scales, and PS cutoff scheme perform well in PS DFT with LRC density functionals with very small and ignorable deviations when compared to the conventional spectral (CS) method. The timing benchmark study of S1<\/jats:sub> excitation energy calculations of fullerenes (C<\/jats:italic>n<\/jats:italic><\/jats:sub>, n<\/jats:italic> up to 540) demonstrates that PS\u2010LRC achieves 1.4\u20138.4\u2010fold speedups in SCF, 22\u201332\u2010fold speedups in Tamm\u2010Dancoff approximation, and 6\u201315\u2010fold speedups in total wall clock time with an average error 0.004\u2009eV of excitation energies compared to the CS method.<\/jats:p>","DOI":"10.1002\/jcc.26739","type":"journal-article","created":{"date-parts":[[2021,8,20]],"date-time":"2021-08-20T15:03:10Z","timestamp":1629471790000},"page":"2089-2102","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Pseudospectral implementations of long\u2010range<\/scp> corrected density functional theory"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-6028-2383","authenticated-orcid":false,"given":"Yixiang","family":"Cao","sequence":"first","affiliation":[{"name":"Schr\u00f6dinger Inc. New York New York USA"}]},{"given":"Mathew D.","family":"Halls","sequence":"additional","affiliation":[{"name":"Schr\u00f6dinger Inc. San Diego California USA"}]},{"given":"Tati Reddy","family":"Vadicherla","sequence":"additional","affiliation":[{"name":"D. E. Shaw India Private Limited Hyderabad India"}]},{"given":"Richard A.","family":"Friesner","sequence":"additional","affiliation":[{"name":"Department of Chemistry Columbia University New York New York USA"}]}],"member":"311","published-online":{"date-parts":[[2021,8,20]]},"reference":[{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.52.997"},{"key":"e_1_2_6_5_1","volume-title":"Density\u2010Functional Theory of Atoms and Molecules","author":"Parr R. 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