A quasidegenerate second-order perturbation theory approximation to RAS- n SF for excited states and strong correlations

Autor: Mayhall, NJ, Goldey, M, Head-Gordon, M

Publikováno v: Mayhall, NJ; Goldey, M; & Head-Gordon, M. (2014). A quasidegenerate second-order perturbation theory approximation to RAS-n SF for excited states and strong correlations. Journal of Chemical Theory and Computation, 10(2), 589-599. doi: 10.1021/ct400898p. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/5826q0vx

We present a modification of the recently developed Restricted Active Space with n Spin Flips method (RAS-nSF), which provides significant efficiency advantages. In the RAS-nSF configuration interaction wave function, an arbitrary number of spin-flip

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::57dfb399fa3532f75652b2af3faff959
http://www.escholarship.org/uc/item/5826q0vx

Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI.

Autor: Braunscheidel NM; Department of Chemistry, Virginia Tech, Blacksburg, VA 24060, USA. nmayhall@vt.edu., Bachhar A; Department of Chemistry, Virginia Tech, Blacksburg, VA 24060, USA. nmayhall@vt.edu., Mayhall NJ; Department of Chemistry, Virginia Tech, Blacksburg, VA 24060, USA. nmayhall@vt.edu.

Publikováno v: Faraday discussions [Faraday Discuss] 2024 Nov 06; Vol. 254 (0), pp. 130-156. Date of Electronic Publication: 2024 Nov 06.

Physically Motivated Improvements of Variational Quantum Eigensolvers.

Autor: Vaquero-Sabater N; Donostia International Physics Center(DIPC), Donostia 20018, Euskadi, Spain.; Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia Saila, Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), PK 1072, Donostia 20080, Euskadi, Spain., Carreras A; Multiverse Computing, Donostia 20014, Euskadi, Spain., Orús R; Donostia International Physics Center(DIPC), Donostia 20018, Euskadi, Spain.; Multiverse Computing, Donostia 20014, Euskadi, Spain.; IKERBASQUE, Basque Foundation for Science, Bilbao 48009, Euskadi, Spain., Mayhall NJ; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Casanova D; Donostia International Physics Center(DIPC), Donostia 20018, Euskadi, Spain.; IKERBASQUE, Basque Foundation for Science, Bilbao 48009, Euskadi, Spain.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jun 25; Vol. 20 (12), pp. 5133-5144. Date of Electronic Publication: 2024 Jun 09.

Quantum Simulation of Molecular Response Properties in the NISQ Era.

Autor: Kumar A; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Asthana A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Abraham V; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States., Crawford TD; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Mayhall NJ; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Zhang Y; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Cincio L; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Tretiak S; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Dub PA; Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

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Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer.

Autor: Asthana A; Department of Chemistry, Virginia Tech Blacksburg 24061 VA USA aasthana@vt.edu nmayhall@vt.edu.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Kumar A; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov., Abraham V; Department of Chemistry, University of Michigan Ann Arbor 48109 MI USA., Grimsley H; Department of Chemistry, Virginia Tech Blacksburg 24061 VA USA aasthana@vt.edu nmayhall@vt.edu.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Zhang Y; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov., Cincio L; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov., Tretiak S; Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 NM USA akumar1@lanl.gov.; Center for Integrated Nanotechnologies, Los Alamos National Laboratory Los Alamos 87545 NM USA., Dub PA; Chemistry Division, Los Alamos National Laboratory Los Alamos 87545 NM USA., Economou SE; Department of Physics, Virginia Tech Blacksburg 24061 VA USA.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Barnes E; Department of Physics, Virginia Tech Blacksburg 24061 VA USA.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA., Mayhall NJ; Department of Chemistry, Virginia Tech Blacksburg 24061 VA USA aasthana@vt.edu nmayhall@vt.edu.; Virginia Tech Center for Quantum Information Science and Engineering Blacksburg 24061 VA USA.

Publikováno v: Chemical science [Chem Sci] 2023 Jan 27; Vol. 14 (9), pp. 2405-2418. Date of Electronic Publication: 2023 Jan 27 (Print Publication: 2023).