Related papers: Local density approximation for exchange in excite…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…
I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…
We prove that the lowest free energy of a classical interacting system at temperature $T$ with a prescribed density profile $\rho(x)$ can be approximated by the local free energy $\int f_T(\rho(x))dx$, provided that $\rho$ varies slowly…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…