Related papers: Optimized long-range corrected density functionals…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…

The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

The integration of machine learning (ML) with density functional theory has emerged as a promising strategy to enhance the accuracy of density functional methods. While practical implementations of density functional approximations (DFAs)…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of significant delocalization error. We however find that many…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…

We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

The importance of the Lieb-Simon proof of the relative exactness of Thomas-Fermi theory in the large-Z limit to modern density functional theory (DFT) is explored. The principle, that there is a specific semiclassical limit in which…

Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-functional theory (DFT). Despite their intrinsic difference,…

A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…