Analytical Hartree-Fock gradients for periodic systems
نویسندگان
چکیده
منابع مشابه
Implementation 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 کاملHartree - 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.
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We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys.2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss the features of the screening procedure and demonstrate the possible advantages of using this formulation, which is easily interfaced to a standard integral-direct gradient code. With auxiliary basis s...
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Atom centred ab initio Hartree-Fock is introduced for periodic systems with helical symmetry. Such a structure is decomposed as a product of two crystal sub-groups, one of which being cyclic. This enables the Fock matrix of a finite cluster of cells to be Fourier transformed into a block diagonal form. The diagonalisation is performed on the sub-matrices and the mean field experienced by the ce...
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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...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2001
ISSN: 0020-7608,1097-461X
DOI: 10.1002/1097-461x(2001)82:1<1::aid-qua1017>3.0.co;2-w