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approximations

Agenparl English Educazione Scienza e Tecnologia Social Network

DEVELOPING NEW AND UNDERSTANDING OLD APPROXIMATIONS IN TDDFT

Redazione
(AGENPARL) – LONDON (UNITED KINGDOM), lun 14 settembre 2020 When a system has evolved far from a ground-state, the adiabatic approximations commonly used in time-dependent density functional theory calculations completely fail in some applications, while giving qualitatively good predictions in others, and sometimes even quantitative predictions. It is not clearly......
Agenparl English Educazione Scienza e Tecnologia Social Network

SPIN-STATE DEPENDENCE OF EXCHANGE–CORRELATION HOLES

Redazione
(AGENPARL) – LONDON (UNITED KINGDOM), ven 11 settembre 2020 Applications of density-functional theory (DFT) in computational chemistry rely on an approximate exchange–correlation (xc) functional. However, existing approximations can fail dramatically for open-shell molecules, in particular for transition-metal complexes or radicals. Most importantly, predicting energy differences between different spin-states with approximate......

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