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Stochastic and low-scaling techniques: general discussion.
Alavi A, Allen M, Atalar K, Berkelbach TC, Booth GH, Burton HGA, Chan GK, Craciunescu L, Danilov D, Dobrautz W, Evangelista FA, Filip MA, Giner E, Greene-Diniz G, Grüneis A, Guo Y, Harsha G, Ibrahim B, Kapil V, Kats D, Knowles PJ, Lepetit MB, Liao K, Li Manni G, Loos PF, Magnusson E, Marie A, Mejuto-Zaera C, Neese F, Nejad A, Neufeld VA, Pernal K, Plasser F, Prentice AW, Ravindran V, Rehman U, Reiher M, Schilling C, Scuseria G, Shee J, Shi BX, Szenes K, Tew DP, Thom AJW, Wang Z, Zgid D, Zhu A, Zwijnenburg MA. Alavi A, et al. Among authors: dobrautz w. Faraday Discuss. 2024 Nov 6;254(0):451-499. doi: 10.1039/d4fd90042a. Faraday Discuss. 2024. PMID: 39404254 No abstract available.
Stochastic and low-scaling techniques/extended systems: general discussion.
Alavi A, Atalar K, Berkelbach TC, Booth GH, Chen J, Danilov D, Dobrautz W, Evangelista FA, Harsha G, Kapil V, Liao K, Loos PF, Nandipati KR, Plasser F, Prentice AW, Reiher M, Rubenstein B, Shi BX, Thom AJW, Wang Z, Mejuto-Zaera C, Zgid D, Zwijnenburg MA. Alavi A, et al. Among authors: dobrautz w. Faraday Discuss. 2024 Nov 6;254(0):570-585. doi: 10.1039/d4fd90043j. Faraday Discuss. 2024. PMID: 39399904 No abstract available.
The electron density: a fidelity witness for quantum computation.
Skogh M, Dobrautz W, Lolur P, Warren C, Biznárová J, Osman A, Tancredi G, Bylander J, Rahm M. Skogh M, et al. Among authors: dobrautz w. Chem Sci. 2023 Dec 20;15(6):2257-2265. doi: 10.1039/d3sc05269a. eCollection 2024 Feb 7. Chem Sci. 2023. PMID: 38332826 Free PMC article.
Optimizing Jastrow factors for the transcorrelated method.
Haupt JP, Hosseini SM, López Ríos P, Dobrautz W, Cohen A, Alavi A. Haupt JP, et al. Among authors: dobrautz w. J Chem Phys. 2023 Jun 14;158(22):224105. doi: 10.1063/5.0147877. J Chem Phys. 2023. PMID: 37290083
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yan… See abstract for full author list ➔ Li Manni G, et al. Among authors: dobrautz w. J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991. doi: 10.1021/acs.jctc.3c00182. Epub 2023 May 22. J Chem Theory Comput. 2023. PMID: 37216210 Free PMC article.
15 results