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F-KJEM-Naturvitenskap, kjemi

Linear scaling quantum-chemical methods for large systems

Awarded: NOK 1.4 mill.

The standard methods of computational quantum chemistry have been developed for small molecules and become prohibitively expen-sive for large systems. For quantum chemistry to make an impact on fields such as molecular biology and medicine, these methods must be reformulated in such a manner that, for large systems, the cost of their application scales linearly with system size. The purpose of the present project is to develop such methods for the calculation of static and dynamic properties of large syst ems, at the Hartree-Fock and density-functional (Kohn-Sham) level of theory. The projeet involves the following subtasks: (1) the adaptation of the fast multipole method to the calculation of molecular properties; (2) the introduction of sparse-matrix algebra for the one-electron density matrix. the overlap matrix, the Fock and Kohn-Sham matrices, and the orbital-rotation matrix in the atomic-orbital basis; (3) further develop-ment and refinement of the multilevel method for the direct optimization of the density matrix atomic-orbital basis; (4) the application of the developed techniques to large systems, in particular for properties such as shielding constants, spin-spin coupling constants, and for properties such as dynamic polarizabilities and hyperpolarizabilities related to linear and n onlinear optical processes

Activity:

F-KJEM-Naturvitenskap, kjemi

Thematic Areas and Topics

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