The role of computer technology in applied computational chemical-physics

DOI10.1016/S0010-4655(01)00223-5zbMath0986.65150WikidataQ61784299 ScholiaQ61784299MaRDI QIDQ5950525

N. Sanna, Mario Rosati, G. Chillemi

Publication date: 11 June 2002

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

zbMATH Keywords

algorithmsnumerical resultsparallel computationquantum chemistrycomputer architecturesatomic and molecular physicsbio-chemistrycomputational chemical-physicsmaterials sciencenumerical intensive technology provider

Mathematics Subject Classification ID

Symbolic computation and algebraic computation (68W30) Parallel numerical computation (65Y05) Atomic physics (81V45) Applications to the sciences (65Z05) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (1)

SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach

Uses Software

• SCELib

Cites Work

• Parallel tight-binding molecular dynamics simulations on symmetric multi-processing platforms
• SCELib: A parallel computational library of molecular properties in the single center approach
• Vector spherical harmonics: Concepts and applications to the single centre expansion method
• Extended-Range Arithmetic and Normalized Legendre Polynomials
• The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials
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