Related papers: Variational Minimization of Orbital-dependent Dens…
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characteristics (e.g., reaching an optimal localization and the…
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in disparate languages, including reduced…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
In this paper we revisit the Levy-Perdew-Sahni equation. We establish that the relation implicitly contains the conservation of energy density at every point of the system. The separate contributions to the total energy density are…
This work focuses on the response to an external field of a Brownian particle submerged in an Ohmic quantum thermal bath. The field only affects the dynamics of the central particle without affecting the thermal reservoir. The thermodynamic…
We adapt the formally-defined Fokker action into a variational principle for the electromagnetic two-body problem. We introduce properly defined boundary conditions to construct a Poincare-invariant-action-functional of a finite orbital…
We study a nonlocal perimeter functional inspired by the Minkowski content, whose main feature is that it interpolates between the classical perimeter and the volume functional. This problem is related by a generalized coarea formula to a…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…
We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…