Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313280028> ?p ?o ?g. }
- W4313280028 endingPage "411" @default.
- W4313280028 startingPage "400" @default.
- W4313280028 abstract "Heat-bath configuration interaction (HCI) is a deterministic method that approaches the full CI limit at greatly reduced computational cost. In this work, computational improvements to the HCI algorithm are introduced targeting speed, parallel efficiency, and memory requirements. The new implementation introduces a hash function to distribute determinants and takes advantage of MPI and OpenMP for parallelism allowing for a (22e,168o) active space to be studied, which explicitly includes 2.39 × 107 variational determinants and 8.95 × 1010 perturbative determinants. Benchmarks show up to 86% parallel efficiency of the perturbative step on 32 nodes (4096 cores) and a total efficiency of 74%. The new HCI implementation is benchmarked for accuracy against prior results and applied to study the triplet–quintet gap in the challenging [FeO(NH3)5]2+ complex." @default.
- W4313280028 created "2023-01-06" @default.
- W4313280028 creator A5009402523 @default.
- W4313280028 creator A5042777510 @default.
- W4313280028 creator A5081680931 @default.
- W4313280028 date "2022-12-29" @default.
- W4313280028 modified "2023-09-25" @default.
- W4313280028 title "Advances in Parallel Heat Bath Configuration Interaction" @default.
- W4313280028 cites W1965288006 @default.
- W4313280028 cites W1971392379 @default.
- W4313280028 cites W2003027630 @default.
- W4313280028 cites W2009596258 @default.
- W4313280028 cites W2010708668 @default.
- W4313280028 cites W2016407890 @default.
- W4313280028 cites W2016465083 @default.
- W4313280028 cites W2016750193 @default.
- W4313280028 cites W2026197150 @default.
- W4313280028 cites W2033134911 @default.
- W4313280028 cites W2036540744 @default.
- W4313280028 cites W2037768897 @default.
- W4313280028 cites W2038316995 @default.
- W4313280028 cites W2038922877 @default.
- W4313280028 cites W2046412723 @default.
- W4313280028 cites W2047595481 @default.
- W4313280028 cites W2053337631 @default.
- W4313280028 cites W2057255732 @default.
- W4313280028 cites W2058363175 @default.
- W4313280028 cites W2064798852 @default.
- W4313280028 cites W2069006374 @default.
- W4313280028 cites W2072433235 @default.
- W4313280028 cites W2075463444 @default.
- W4313280028 cites W2094642658 @default.
- W4313280028 cites W2099644135 @default.
- W4313280028 cites W2138309726 @default.
- W4313280028 cites W2143366389 @default.
- W4313280028 cites W2154815292 @default.
- W4313280028 cites W2166364272 @default.
- W4313280028 cites W2305921513 @default.
- W4313280028 cites W2323175157 @default.
- W4313280028 cites W2323708184 @default.
- W4313280028 cites W2464791347 @default.
- W4313280028 cites W2499071604 @default.
- W4313280028 cites W2592893046 @default.
- W4313280028 cites W2598728156 @default.
- W4313280028 cites W2617515403 @default.
- W4313280028 cites W2626036758 @default.
- W4313280028 cites W2747903657 @default.
- W4313280028 cites W2750807593 @default.
- W4313280028 cites W2755730472 @default.
- W4313280028 cites W2788709993 @default.
- W4313280028 cites W2810875616 @default.
- W4313280028 cites W2890991610 @default.
- W4313280028 cites W2907034314 @default.
- W4313280028 cites W2912473055 @default.
- W4313280028 cites W2954895401 @default.
- W4313280028 cites W2955872388 @default.
- W4313280028 cites W2963956392 @default.
- W4313280028 cites W2979075322 @default.
- W4313280028 cites W3005434448 @default.
- W4313280028 cites W3008599832 @default.
- W4313280028 cites W3093021048 @default.
- W4313280028 cites W3101445570 @default.
- W4313280028 cites W3102376334 @default.
- W4313280028 cites W3102701515 @default.
- W4313280028 cites W3103713775 @default.
- W4313280028 cites W3104577764 @default.
- W4313280028 cites W3105047985 @default.
- W4313280028 cites W3106327456 @default.
- W4313280028 cites W3106481551 @default.
- W4313280028 cites W3120060997 @default.
- W4313280028 cites W3144672646 @default.
- W4313280028 cites W4225859712 @default.
- W4313280028 cites W4280529400 @default.
- W4313280028 cites W4281627154 @default.
- W4313280028 doi "https://doi.org/10.1021/acs.jpca.2c07949" @default.
- W4313280028 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36580361" @default.
- W4313280028 hasPublicationYear "2022" @default.
- W4313280028 type Work @default.
- W4313280028 citedByCount "3" @default.
- W4313280028 countsByYear W43132800282023 @default.
- W4313280028 crossrefType "journal-article" @default.
- W4313280028 hasAuthorship W4313280028A5009402523 @default.
- W4313280028 hasAuthorship W4313280028A5042777510 @default.
- W4313280028 hasAuthorship W4313280028A5081680931 @default.
- W4313280028 hasConcept C111919701 @default.
- W4313280028 hasConcept C121332964 @default.
- W4313280028 hasConcept C134306372 @default.
- W4313280028 hasConcept C14036430 @default.
- W4313280028 hasConcept C151201525 @default.
- W4313280028 hasConcept C173608175 @default.
- W4313280028 hasConcept C185592680 @default.
- W4313280028 hasConcept C18762648 @default.
- W4313280028 hasConcept C2778572836 @default.
- W4313280028 hasConcept C2781172179 @default.
- W4313280028 hasConcept C33923547 @default.
- W4313280028 hasConcept C38652104 @default.
- W4313280028 hasConcept C41008148 @default.
- W4313280028 hasConcept C459310 @default.