Related papers: Current-dependent exchange-correlation potential f…
The polarization-dependence of the exchange-correlation (XC) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a ${\cal O} (1/q^2)$ divergence in the XC kernel for small vectors q. This…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We apply the time-dependent current-density functional theory to the study of the relaxation of a closed many-electron system evolving from an non-equilibrium initial state. We show that the self-consistent unitary time evolution generated…
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…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
We present a new approach how to calculate the scalar exchange-correlation potentials and the vector exchange-correlation potentials from current-carrying ground states of two-dimensional quantum dots. From these exchange-correlation…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
The dynamics of a confined fluid of Bose atoms is treated within the linear response regime, with a view to establishing a current-density functional formalism for an inhomogeneous superfluid state. After evaluating in full detail a…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…
The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
Excitonic effects in the optical absorption spectra of solids can be described with time-dependent density-functional theory (TDDFT) in the linear-response regime, using a simple class of approximate, long-range corrected (LRC)…