Related papers: Non-Adiabatic Approximations in Time-Dependent Den…
The Runge-Gross [E. Runge, and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984)] action functional of time-dependent density-functional theory leads to a well-known causality paradox, i.e., a perturbation of the electronic density in the…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
The time evolution of correlation functions in statistical systems is described by an exact functional differential equation for the corresponding generating functionals. This allows for a systematic discussion of non-equilibrium physics…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
The coupling constant dependence is derived in time-dependent {\em current} density functional theory. The scaling relation can be used to check approximate functionals and in conjunction with the adiabatic connection formula to obtain the…
An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke's atom and the He atom. The method is easy because calculations are needed only…
We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
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…
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
Frequency dependent exchange correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do…
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations and it is natural to expect a strong sensitivity of its solutions to variations of…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…