Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems
نویسندگان
چکیده
منابع مشابه
Hartree - Fock gradients for periodic systems
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.
متن کاملParallel scalability of Hartree-Fock calculations.
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock m...
متن کاملImplementation of analytical Hartree-Fock gradients for periodic systems
We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions (i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and unrestricted ...
متن کاملProperties of periodic Hartree-Fock minimizers
We study the periodic Hartree-Fock model used for the description of electrons in a crystal. The existence of a minimizer was previously shown by Catto, Le Bris and Lions (Ann. Inst. H. Poincaré Anal. Non Linéaire 18 (2001), no. 6, 687–760). We prove in this paper that any minimizer is necessarily a projector and that it solves a certain nonlinear equation, similarly to the atomic case. In part...
متن کاملCRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems.
Cryscor is a periodic post-Hartree-Fock program based on local functions in direct space, i.e., Wannier functions and projected atomic orbitals. It uses atom centered Gaussians as basis functions. The Hartree-Fock reference, as well as symmetry information, is provided by the Crystal program. Cryscor presently features an efficient and parallel implementation of periodic local second order Møll...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry
سال: 1988
ISSN: 0022-3654,1541-5740
DOI: 10.1021/j100315a010