![]() The earliest DFT functionals took only the density ρ ( r ) into consideration, which was observed to be a big improvement over Hartree–Fock. Within Kohn–Sham DFT, only the exchange-correlation energy ( E X C ) needs to be approximated, for which many formulations have been proposed. ![]() This is mainly due to the combination of general accuracy and high efficiency, which enables one to treat real molecular systems at relatively low computational cost. ![]() Over the past 20 years, density functional theory (DFT) 1–3 has become the method of choice for computational studies in organic chemistry, organometallics, and biochemistry. ![]()
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