Sökning: "density-functional-theory"
Visar resultat 21 - 25 av 580 avhandlingar innehållade ordet density-functional-theory.
21. Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory
Sammanfattning : The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. LÄS MER
22. A weighted correlation approach of the density functional theory for an inhomogeneous fluid at an interface
Sammanfattning : This doctoral thesis presents a newly developed density functional theory (DFT), i.e., the weighted correlation approach (WCA), to study the structural and thermodynamic properties of an inhomogeneous fluid at an interface. LÄS MER
23. The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations
Sammanfattning : Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. LÄS MER
24. Studies of Self-interaction Corrections in Density Functional Theory
Sammanfattning : The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to reproduce the potential energy curves of several physical processes. LÄS MER
25. Density functional theory for magnetic resonance parameters of radicals
Sammanfattning : .... LÄS MER