Related papers: Including arbitrary geometric correlations into on…
A set of equations is derived from the Boltzmann kinetic equation describing charge transport in semiconductors. The unknowns of these equations depend on the space-time coordinates and the electron energy. The non-parabolic and parabolic…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
The interaction with time-dependent external fields, especially the interplay between time-dependent driving and quantum correlations, changes the familiar picture of electron transport through nanoscale systems. Although the exact solution…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
We investigated the high-order harmonic generation (HHG) process of diatomic molecular ion $\mathrm{H}_2^+$ in non-Born-Oppenheimer approximations. The corresponding three-dimensional time-dependent Schr\"odinger equation is solved with…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
We obtain an exact solution of the time-dependent Schroedinger equation for a two-electron system confined to a plane by an isotropic parabolic potential whose curvature is periodically modulated in time. From this solution we compute the…
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…
A fourth-order Schr\"{o}dinger equation for the description of charge transport in semiconductors in the ballistic regime is proposed with the inclusion of non-parabolic effects in the dispersion relation in order to go beyond the simple…
Quantum confinement is studied by numerically solving time-dependent Schr\"odinger equation. An imaginary-time evolution technique is employed in conjunction with the minimization of an expectation value, to reach the global minimum.…
A collision-based hybrid method for the discrete ordinates approximation of the multigroup neutron transport equation is developed for two-dimensional time-dependent problems. At each time step, this algorithm splits the neutron transport…
We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…
Inspired by the idea of mimicking the measurement on a quantum system through a decoherence process to target specific eigenstates based on Born's law, i.e. the hiearchy of probabilities instead of the hierarchy of eigenvalues, we transform…
Studies have shown that the Hilbert spaces of non-Hermitian systems require nontrivial metrics. Here, we demonstrate how evolution dimensions, in addition to time, can emerge naturally from a geometric formalism. Specifically, in this…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
The quantum theory of Brownian motion is discussed in the Schwinger version wherein the notion of a coordinate moving forward in time $x(t)$ is replaced by two coordinates, $x_+(t)$ moving forward in time and $x_-(t)$ moving backward in…
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…
Transport and scattering phenomena in open quantum-systems with a continuous energy spectrum are conveniently solved using the time-dependent Schrodinger equation. In the time-dependent picture, the evolution of an initially localized…