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Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut
Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut
Electronic Thesis and Dissertation Repository
Practical Kohn–Sham density-functional calculations require approximations to the exchange-correlation energy functional, EXC[ρ], or the exchange-correlation potential, vXC(r), defined as the functional derivative of EXC[ρ] with respect to the electron density, ρ. This thesis focuses on the following problems: (i) development of approximate exchange-correlation potentials by modelling the exchange-correlation charge distribution; (ii) accurate approximation of functional derivatives of orbital-dependent functionals; (iii) generation of exchange-correlation potentials from many-electron wavefunctions; (iv) analysis of accurate exchange-correlation potentials in atoms and molecules.
The advantage of modelling the exchange-correlation potential through the exchange-correlation …