Variational calculations of structures and energetics in very floppy trimers: a new computational implementation

DOI10.1016/J.CPC.2008.10.014MaRDI QIDQ603375zbMATH OpenOpenAlexFDO

Authors Sumit K. Garg

Publication date 6 November 2010

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

Full work available at URL https://doi.org/10.1016/j.cpc.2008.10.014

zbMATH Keywords

bound state calculationscomputational chemistryvan der Waals systemsvariational expansion methods

Mathematics Subject Classification ID

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Cites work

• A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems
• A new look at the Lanczos algorithm for solving symmetric systems of linear equations
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Templates for the Solution of Algebraic Eigenvalue Problems
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

Cited in

(2)

• A variational method to treat diffuse states in weakly bound trimers
• Ab Initio Path Integral Simulations of Floppy Molecular Systems

Describes a project that uses

Uses Software

• JDQR
• JDQZ

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