Density Functional Theory (DFT) has emerged as a cornerstone in modern computational chemistry, offering a robust framework to predict and elucidate molecular structures and reaction mechanisms. By ...

A review of previous attempts to test hypotheses derived from the functional theory of stratification suggests that to test the theory as formulated by Davis and Moore, the unit of analysis must be ...

Overview The NWChem plane-wave (NWPW) module uses pseudopotentials and plane-wave basis sets to perform Density Functional Theory calculations (simple introduction pw-lecture.pdf). This module ...

Density Functional Theory (or DFT, for short) is a potent methodology useful for the calculation of the molecular and electronic structure of atoms, molecules, clusters, and solids, both in gas phase ...

Multiconfiguration pair-density functional theory (MC-PDFT) is more robust than Kohn–Sham density functional theory (KS-DFT) because it uses a multiconfigurational reference wave function (WF). The ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Exact determination of the electronic density of molecules and materials would provide ...

Abstract: Density functional theory (DFT) forms the foundation for computing the electronic structure of many-electron systems through the Kohn-Sham (KS) equations, with electron density $\mathbf ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...