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Aleksandr V. Terentjev, Pietro Cortona, Lucian A. Constantin, José M. Pitarke, Fabio Della Sala and Eduardo Fabiano
We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bulk s...
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Nadezhda N. Nikitina,Daria A. Pichugina,Alexander V. Oleynichenko,Oxana N. Ryzhova,Kirill E. Kopylov,Vladimir V. Krotov,Nikolay E. Kuz?menko
Pág. 83 - 88
High-level procedures (MP2, CCSD, CCSD(T)) and reliable experimental data have been used to assess the performance of a variety of exchange-correlation functionals for the calculation of structures and energies of small models of thiolate-protected gold ...
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Jianmin Tao, Giovanni Vignale and Jian-Xin Zhu
The foundation of many approximations in time-dependent density functional theory (TDDFT) lies in the theory of the homogeneous electron gas. However, unlike the ground-state DFT, in which the exchange-correlation potential of the homogeneous electron ga...
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