Stochastic and low-scaling techniques: general discussion.

Autor: 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

Publikováno v: Faraday discussions [Faraday Discuss] 2024 Nov 06; Vol. 254 (0), pp. 451-499. Date of Electronic Publication: 2024 Nov 06.

Novel perturbative and variational methods for stronger correlations: general discussion.

Autor: 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

Publikováno v: Faraday discussions [Faraday Discuss] 2024 Nov 06; Vol. 254 (0), pp. 191-215. Date of Electronic Publication: 2024 Nov 06.

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70.

Autor: Panchagnula K; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Graf D; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.; Department of Chemistry, University of Munich (LMU), Munich, Germany., Johnson ER; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.; Department of Chemistry, Dalhousie University, 6243 Alumni Crescent, Halifax, Nova Scotia B3H 4R2, Canada., Thom AJW; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Aug 07; Vol. 161 (5).

Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression.

Autor: Panchagnula K; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Graf D; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Albertani FEA; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Thom AJW; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, United Kingdom.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Mar 14; Vol. 160 (10).

Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost.

Autor: Graf D; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, England., Thom AJW; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, England.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Nov 07; Vol. 159 (17).