Related papers: Current-density functional theory of time-dependen…
Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints approximate time-dependent functionals, but also allows to…
We develop a scheme for building the scalar exchange-correlation (xc) kernel of time-dependent density functional theory (TDDFT) from the tensorial kernel of time-dependent {\em current} density functional theory (TDCDFT) and the Kohn-Sham…
The energy and structure of dilute hard- and soft-sphere Bose gases are systematically studied in the framework of several many-body approaches, as the variational correlated theory, the Bogoliubov model and the uniform limit approximation,…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
By using a well established 'ab initio' theoretical approach developed in the past to quantitatively study the superconductivity of condensed matter systems, which is based on the Kohn-Sham Density Functional theory, I study the superfluid…
Linear response calculations based on the time-dependent density-functional theory are presented. Especially, we report results of the finite amplitude method which we have recently proposed as an alternative and feasible approach to the…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
The second order response functions and susceptibilities of finite temperature Bose-Einstein Condensates (BEC) in a one dimensional harmonic trap driven by an external field that couples to the particle density are calculated by solving the…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We derive Ward-Takahashi identities for correlated Bose-Einstein condensates based on the expressions of the first-order variations $(\delta\Psi,\delta G)$ due to perturbations obtained in the preceding paper [T. Kita, J. Phys. Soc. Jpn.…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
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…
A method to derive the charge current density and its quantum mechanical correlation from the scattering matrix is discussed for quantum scattering systems described by a time-dependent Hamiltonian operator. The current density and charge…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
A fundamental property of a quantum system driven by an external field is that when the field is turned off the positions of its response frequencies are independent of the time at which the field is turned off. We show that this leads to…