Related papers: Exact Electronic Potentials in Coupled Electron-Io…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
In this work, we analytically study the Schr\"odinger equation for the (non-pure) dipolar ion potential V (r) = q/r + Dcos{\theta}/r 2 , in the case of 2D systems using the separation of variables and the Mathieu equations for the angular…
An analytical approach to quantum mechanical wave packet dynamics of laser-driven particles is presented. The time-dependent Schroedinger equation is solved for an electron exposed to a linearly polarized plane wave of arbitrary shape. The…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
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…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…
We discuss the equations for the bound one-active electron states based on the analytic solutions of the Schrodinger and Pauli equations for a uniform magnetic field and a single attractive $\delta({\bf r})$-potential. It is vary important…
The Schr\"odinger equation and Bloch theorem are applied to examine a system of protons confined within a periodic potential, accounting for deviations from ideal harmonic behavior due to real-world conditions like truncated and…
We deal with the exact solutions of Schrodinger equation characterized by position-dependent effective mass via point canonical transformations. The Morse, Poschl-Teller and Hulthen type potentials are considered respectively. With the…
A novel unified Hamiltonian approach is proposed to solve Maxwell-Schrodinger equation for modeling the interaction between classical electromagnetic (EM) fields and particles. Based on the Hamiltonian of electromagnetics and quantum…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We study the dynamics of a molecule's nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schroedinger equation in the n-th superadiabatic…
The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schr\"{o}dinger equation. Starting from this…
Using classical statistics, Schrodinger equation in quantum mechanics is derived from complex space model. Phase-space probability amplitude, that can be defined on classical point of view, has connections to probability amplitude in…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
The conventional, time-dependent Schroedinger equation describes only unidirectional time evolution of the state of a physical system, i.e., forward or, less commonly, backward. This paper proposes a generalized quantum dynamics for the…
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…