Nonadiabatic processes in condensed matter: Semi-classical theory and implementation

DOI10.1016/0010-4655(91)90272-MzbMath0850.65319OpenAlexW2000035775MaRDI QIDQ1911734

Frank Webster, P. J. Rossky, Richard A. Friesner

Publication date: 17 July 1996

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

Full work available at URL: https://doi.org/10.1016/0010-4655(91)90272-m

zbMATH Keywords

algorithmlarge-scale simulationscondensed matterquantum molecular dynamicsnonadiabatic processes

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05)

Related Items (5)

Determination of eigenstates via Lanczos-based forward substitution and filter- diagonalization ⋮ A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution ⋮ A FOURTH ORDER REAL-SPACE ALGORITHM FOR SOLVING LOCAL SCHRÖDINGER EQUATIONS ⋮ Basics of surface hopping in mixed quantum/classical simulations ⋮ Two oscillators in a dissipative bath

Uses Software

• EISPACK

Cites Work

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• Solution of the Schrödinger equation by a spectral method
• Towards a black box Lanczos program
• Matrix eigensystem routines - EISPACK guide

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