Related papers: Influential Functionals
Functional data analysis (FDA) is a statistical framework that allows for the analysis of curves, images, or functions on higher dimensional domains. The goals of FDA, such as descriptive analyses, classification, and regression, are…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical teaching for students at the Masters or advanced…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology and the earth sciences. Nevertheless,…