Related papers: On the Numerical Solution of the Exact Factorizati…
For the first time, Schr\"odinger equations with cubic and more complex nonlinearities containing the unknown function with constant delay are analyzed. The physical considerations that can lead to the appearance of a delay in such…
A global solution of the Schr\"odinger equation for explicitly time-dependent Hamiltonians is derived by integrating the non-linear differential equation associated with the time-dependent wave operator. A fast iterative solution method is…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
A method is given to construct globally analytic (in space and time) exact solutions to the focusing cubic nonlinear Schrodinger equation on the line. An explicit formula and its equivalents are presented to express such exact solutions in…
For the first time, a nonlinear Schr\"odinger equation of the general form is considered, depending on time and two spatial variables, the potential and dispersion of which are specified by two arbitrary functions. This equation naturally…
We present a novel nonadiabatic perturbation theory (NAPT) for correlated systems of electrons and nuclei beyond the Born-Oppenheimer (BO) approximation. The essence of the method is to exploit the smallness of the electronic-to-nuclear…
This paper is concerned with the numerical analysis of linear and nonlinear Schr{\"o}dinger equations with analytic potentials. While the regularity of the potential (and the source term when there is one) automatically conveys to the…
In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schr\"odinger equation with a low-rank double factorization (DF) approach for the…
In this paper we discuss how through the process of applying the Fourier transform to solutions of the Schr\"odinger equation in the Close Coupling approach, good results for the ionization differential cross section in energy for electrons…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
This paper gives a new perspective on how to solve the second-order linear differential equation written in normal form. Extending the argument of the potential to a complex number leads to solving exactly the Schr\"odinger equation when…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
In this paper, we propose a linearized finite element method (FEM) for solving the cubic nonlinear Schr\"{o}dinger equation with wave operator. In this method, a modified leap-frog scheme is applied for time discretization and a Galerkin…
We show that the exact solution of the Schr\"odinger equation for two electrons confined to two distinct concentric rings or spheres can be found in closed form for particular sets of the ring or sphere radii. In the case of two concentric…
The integrating factor technique is widely used to solve numerically (in particular) the Schr\"odinger equation in the context of spectral methods. Here, we present an improvement of this method exploiting the freedom provided by the gauge…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…