Self-consistent field methods applied to large molecular systems

• With recent developments in theory and in implementation, Hartree-Fock and density-functional theory (DFT) self-consistent field (SCF) methods can now be applied to large molecular systems, at a cost that scales linearly with system size. In the present talk, such developments are reviewed, with emphasis on the calculation of energy and molecular properties. In particular, it is demonstrated that energies and molecular properties can now be determined entirely in the atomic orbital (AD) basis, with no implicit or explicit introduction of canonical molecular orbitals in the course of the calculation. After a discussion of energy optimization and convergence of the self-consistent field iterations, some applications are presented, with emphasis on polarizabilities and excitation energies and on the comparison of results obtained by Hartree-Fock and DFT theories in extended systems.

Ämnesord

NATURVETENSKAP  -- Data- och informationsvetenskap (hsv//swe)

NATURAL SCIENCES  -- Computer and Information Sciences (hsv//eng)

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