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Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Volume 105, Issue 19-22, 2007
Special Issue: A Special Issue in Honour of Professor Pĕter Pulay
The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set
- DOI:
- 10.1080/00268970701598063
pages 2583-2596
Available online: 07 Oct 2010Abstract
Analytic energy gradients with respect to atomic coordinates for systems with translational invariance are formulated within the framework of Kohn–Sham Density Functional Theory. The energy gradients are implemented in the BAND program for periodic DFT calculations which directly employs a Bloch basis set made up of Slater-type (STOs) and numeric atomic orbitals (NAOs). The details of our implementation are described including the use of symmetry in the reciprocal and direct spaces, as well as the application of the frozen core approximation.
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- Citation information:
- Available online: 07 Oct 2010
Author affiliations
- a Department of Chemistry, University of Calgary, Calgary, Alberta, T2N 1N4, Canada
- b Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijemborgh 4, 9747AG Groningen, The Netherlands
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