Related papers: Multidimensional quantum dynamics with explicitly …
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We present an ab initio approach to solve the time-dependent Schr\"odinger equation to treat electron and photon impact multiple ionization of atoms or molecules. It combines the already known time scaled coordinate method with a new high…
We derive an exact analytical solution to the time-dependent Schr\"odinger equation for transmission of a Gaussian wave packet through an arbitrary potential of finite range. We consider the situation where the initial Gaussian wave packet…
To solve the many-boson Schr\"odinger equation we utilize the Multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…
The time-dependent Schr\"odinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials…
In this work we present the theoretical framework for the solution of the time-dependent Schr\"{o}dinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron's…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The paper describes an explicit multi-dimensional numerical scheme for Special Relativistic Two-Fluid Magnetohydrodynamics of electron-positron plasma and a suit of test problems. The scheme utilizes Cartesian grid and the third order WENO…
We use three dimensional time-dependent Schr\"odinger equation (3D--TDSE) to calculate angular electron momentum distributions and photoelectron spectra of atoms driven by spatially inhomogeneous fields. An example for such inhomogeneous…
We present a detailed analysis of the time scaled coordinate approach and its implementation for solving the time-dependent Schr\"odinger equation describing the interaction of atoms or molecules with radiation pulses. We investigate and…
A general {\it ab-initio} and non-perturbative method to solve the time-dependent Schr\"odinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom, i.e., beyond the models of quasi-one-electron or…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
We examine an extension to the theory of Gaussian wave packet dynamics in a one-dimensional potential by means of a sequence of time dependent displacement and squeezing transformations. Exact expressions for the quantum dynamics are found,…
Multidimensional magneto-hydrodynamical (MHD) simulations coupled with stochastic differential equations (SDEs) adapted to test particle acceleration and transport in complex astrophysical flows are presented. The numerical scheme allows…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
A practical search technique for finding the complex saddle points used in wave packet or coherent state propagation is developed which works for a large class of Hamiltonian dynamical systems with many degrees of freedom. The method can be…
We present a numerical method to solve the equations of general relativistic hydrodynamics in a given external gravitational field. The method is based on a generalization of Roe's approximate Riemann solver for the non relativistic Euler…