Related papers: Correlated Electron-Nuclear Dynamics with Conditio…
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 the stochastic Schroedinger equation for the dynamics of a quantum particle coupled to a high temperature environment and apply it the dynamics of a driven, damped, nonlinear quantum oscillator. Apart from an initial slip on the…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
By recursively solving the underlying Schr\" odinger equation, we set up an efficient systematic approach for deriving analytic expressions for discretized effective actions. With this we obtain discrete short-time propagators for both one…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
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…
In this paper, we reformulate the semi-classical Schr\"odinger equation in the presence of electromagnetic field by the Gaussian wave packets transform. With this approach, the highly oscillatory Schr\"odinger equation is equivalently…
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…
We study the valence electron of an alkaline atom or a general charged particle with arbitrary spin and with magnetic moment moving in a rotating magnetic field. By using a time-dependent unitary transformation, the Schr\"odinger equation…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
A nonlinear extension of Schr\"odinger's wave equation is proposed that ensures non-signaling by keeping linear the evolution of \textit{coordinate-diagonal} elements of the density matrix. The equation contains a negative kinetic energy…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
Electron scattering is a tool that can provide relatively clean view of the nuclear structure in both ground and excited states, as it depends on the well-known electromagnetic interaction. But since the common expressions for its cross…
A systematic procedure to study one-dimensional Schr\"odinger equation with a position-dependent effective mass (PDEM) in the kinetic energy operator is explored. The conventional free-particle problem reveals a new and interesting…
The central limit theorem has been found to apply to random vectors in complex Hilbert space. This amounts to sufficient reason to study the complex valued Gaussian, looking for relevance to quantum mechanics. Here we show that the…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…
We revisit the coalescence behavior of the atomic Schr\"odinger wave functions from the angle of an operator product expansion (OPE) within the nonrelativistic Coulomb-Schr\"odinger effective field theory. We take the electron-nucleus…
After summarizing three versions of trajectory-based quantum mechanics, it is argued that only the original formulation due to Bohm, which uses the Schr\"odinger wave function to guide the particles, can be readily extended to particles…
The wavefunction of a particle is obtained from its intermediate states and interaction processes considered as happening concurrently. When the interaction is described by a potential, the energy of the particle is equal to its total…