Efficient update of determinants for many-electron wave function overlaps

DOI10.1016/J.CPC.2020.107521MaRDI QIDQ6040987zbMATH OpenOpenAlexFDO

Authors Pedro Alonso-Jordá, Davor Davidović, Marin Sapunar, José R. Herrero, Enrique S. Quintana-Ortí

Publication date 25 May 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL http://hdl.handle.net/2117/333773

zbMATH Keywords

determinanthigh performance computingLu factorizationnonadiabatic dynamicssurface hopping

Mathematics Subject Classification ID

Commutative rings defined by factorization properties (e.g., atomic, factorial, half-factorial) (13F15) Determinantal varieties (14M12) Spaces determined by compactness or summability properties (nuclear spaces, Schwartz spaces, Montel spaces, etc.) (46A11) Complexity and performance of numerical algorithms (65Y20) Motion of charged particles (78A35) Quantum computation (81P68) Electromagnetic interaction; quantum electrodynamics (81V10) Statistical thermodynamics (82B30)

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Cites work

• A set of level 3 basic linear algebra subprograms
• scientific article; zbMATH DE number 1779173 (Why is no real title available?)
• scientific article; zbMATH DE number 961607 (Why is no real title available?)
• LAPACK Users' Guide

Cited in

(1)

• Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants

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