Implementation of analytical Hartree-Fock gradients for periodic systems

DOI10.1016/S0010-4655(01)00172-2zbMath0988.81569arXivphysics/0102049OpenAlexW3098332522MaRDI QIDQ5943241

K. Doll

Publication date: 22 July 2002

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

Full work available at URL: https://arxiv.org/abs/physics/0102049

zbMATH Keywords

periodic systemspolymerscalculating analytical derivativesCRYSTALmoleculesslabssolids

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)

Uses Software

• CRYSTAL09
• CRYSTAL

Cites Work

• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

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