Related papers: Time-dependent density-functional calculation of n…
Spatial cusps in initial wavefunctions can lead to non-analytic behavior in time. We suggest a method for calculating the short-time behavior in such situations. For these cases, the density does not match its Taylor-expansion in time, but…
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…
The main goal of the present contribution is a pedagogical introduction to the fascinating world of neutron stars by relying on relativistic density functional theory. Density functional theory provides a powerful--and perhaps…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…
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…
A fundamental notion of decision-theoretic rough sets is the concept of loss functions, which provides a powerful tool of calculating a pair of thresholds for making a decision with a minimum cost. In this paper, time-dependent loss…
We discuss the relationship between modern time-dependent density functional theory and earlier time-periodic versions, and why the criticisms in a recent paper (Chem. Phys. Lett. {\bf 433} (2006) 204) of our earlier analysis (Chem. Phys.…
We consider the pairing Hamiltonian and systematically construct its density functional in the strong-coupling limit and in the limit of large particle number. In the former limit, the functional is an expansion into central moments 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…
We present a constructive derivation of a time-dependent deformation functional theory -- a collective variable approach to the nonequalibrium quantum many-body problem. It is shown that the motion of infinitesimal fluid elements (i.e. a…
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The…
We present a comprehensive theoretical description for an irradiation of an ultrashort light pulse normally on thin materials based on first-principles time-dependent density functional theory. As the most elaborate scheme, we develop a…
The finite amplitude method is a feasible and efficient method for the linear response calculation based on the time-dependent density functional theory. It was originally proposed as a method to calculate the strength functions. Recently,…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
A long standing problem in time dependent density functional theory (TD-DFT) has been the absence of a functional able to capture excitonic physics under laser pump conditions. Here we introduce a Kohn-Sham-Proca scheme that we demonstrate…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…