Related papers: Quantifying errors of the electron-proton/muon cor…
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a previously imposed positivity constraint, which increased…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
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…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
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…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…