Related papers: Time-dependent localized Hartree-Fock potential
One-particle Schrodinger equations are considered, e.g., the Hartree--Fock equations, that contain a nonlocal operator, e.g., the Hartree--Fock exchange operator, where this operator depends on the one-particle density-matrix of a…
The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to…
The electron density $n(\rb,t)$, which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential $V(\rb,t)$, via one-electron wave functions satisfying…
In this work we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave…
A method of solving the time-dependent Schr\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
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…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
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…
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
A robust and efficient frequency dependent and non-local exchange-correlation $f_{xc}(r,r';\omega)$ is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
The multiconfigurational time-dependent Hartree-Fock equations are discussed and solved for a one-dimensional model of the Helium atom. Results for the ground state energy and two-particle density as well as the absorption spectrum are…
In this paper, we study the time-independent Schr\"odinger equation within the formalism of position dependent effective mass. For a generalized decomposition of the non-central effective potential, the deformed Schr\"odinger equation can…
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…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise-interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method we…
Characterizing distinct electron wave packets is a basic task for solid-state electron quantum optics with applications in quantum metrology and sensing. A important circuit element for this task is a non-stationary potential barrier than…