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Page 1
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: knowles pj. Faraday Discuss. 2024 Nov 6;254(0):451-499. doi: 10.1039/d4fd90042a. Faraday Discuss. 2024. PMID: 39404254 No abstract available.
Novel perturbative and variational methods for stronger correlations: general discussion.
Abraham V, Atalar K, Berard KO, Booth GH, Burton HGA, Chan GK, Evangelista FA, Filip MA, Giner E, Gunasekera A, Knowles PJ, Lepetit MB, Liao K, Loos PF, Magnusson E, Mayhall NJ, Mejuto-Zaera C, Neese F, Neufeld VA, Ntola P, Plasser F, Ravindran V, Schilling C, Scuseria G, Shee J, Shi BX, Tew DP, Thom AJW, Wang Z, Zgid D. Abraham V, et al. Among authors: knowles pj. Faraday Discuss. 2024 Nov 6;254(0):191-215. doi: 10.1039/d4fd90041c. Faraday Discuss. 2024. PMID: 39378043 No abstract available.
Correlation in extended systems: general discussion.
Alavi A, Atalar K, Berkelbach TC, Booth GH, Chan GK, Evangelista FA, Goldzak T, Grüneis A, Harsha G, Kapil V, Knowles P, Lepetit MB, Liebert J, Nejad A, Neufeld VA, Novoa T, Pernal K, Plasser F, Rehman U, Shi BX, Tew DP, Wang Z, Mejuto-Zaera C, Zgid D, Zhu A, Zhu T, Zwijnenburg MA. Alavi A, et al. Faraday Discuss. 2024 Nov 6;254(0):682-707. doi: 10.1039/d4fd90044h. Faraday Discuss. 2024. PMID: 39400722 No abstract available.
Precise characterisation of isolated molecules: general discussion.
Bacic Z, Benoit D, Besemer M, Bowman J, Bradforth S, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Houston P, Knowles P, Leone S, Linguerri R, Manthe U, McCoy AB, Petersen J, Richardson J, Shan X, Slavíček P, Stoecklin T, Szalewicz K, van der Avoird A, Wester R, Worth G, Zehnacker-Rentien A. Bacic Z, et al. Faraday Discuss. 2018 Dec 13;212(0):137-155. doi: 10.1039/c8fd90050g. Faraday Discuss. 2018. PMID: 30507986 Free article. No abstract available.
The Molpro quantum chemistry package.
Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF 3rd, Mitrushchenkov A, Peterson KA, Polyak I, Rauhut G, Sibaev M. Werner HJ, et al. Among authors: knowles pj. J Chem Phys. 2020 Apr 14;152(14):144107. doi: 10.1063/5.0005081. J Chem Phys. 2020. PMID: 32295355
48 results