Related papers: Exact exchange-correlation potential for a time-de…
The solution of the time-dependent Schr\"odinger equation is discussed for a particle confined in half-space $x>0$ with a linear potential $V(x)=Kx$ in the following situations: (a) sudden removal of the wall and switching on the linear…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
An algorithm for the numerical solution of the Schr\"odinger equation in the case of a time dependent potential is proposed. Our simple modification upgrades the well known method of Koonin while negligibly increasing the computing time. In…
A new type of solution for the full 3+1 dimensional space-time Schroedinger equation is presented here. We consider elegant presentation of the exact solution in a spherical coordinate system, along with the assuming of separation of 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 exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…
We solve the problem of electron scattering at a potential temporal step discontinuity. We show that the Schrodinger equation cannot account for scattering in this problem, necessitating resort to the Dirac equation, and that breaking gauge…
We study numerically the dynamics of a one-electron wave packet in a two-dimensional random lattice with long-range correlated diagonal disorder in the presence of a uniform electric field. The time-dependent Schr\"{o}dinger equation is…
We derive the effective one-dimensional Schrodinger-Pauli equation for electrons constrained to move on a space curve. The electrons are confined using a double thin-wall quantization procedure with adiabatic separation of fast and slow…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We derive an exact solution of an explicitly time-dependent multichannel model of quantum mechanical nonadiabatic transitions. Our model corresponds to the case of a single linear diabatic energy level interacting with a band of an…
A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…
The dynamics of entanglement and uncertainty relation is explored by solving the time-dependent Schr\"{o}dinger equation for coupled harmonic oscillator system analytically when the angular frequencies and coupling constant are arbitrarily…
We perform time-dependent simulations of spin exchange for an electron pair in laterally coupled quantum dots. The calculation is based on configuration interaction scheme accounting for spin-orbit (SO) coupling and electron-electron…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…