相关论文: Nonadiabatic corrections to the wave function and …
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
This paper shows that WKB wave function can be expressed in the form of an adiabatic expansion. To build a bridge between two widely invoked approximation schemes seems pedagogically instructive. Further "cubic-WKB" method that has been…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Diffraction phenomena usually can be formulated in terms of a potential that induces the redistribution of a wave's momentum. Using an atomic Bose-Einstein condensate coupled to the orbitals of a state-selective optical lattice, we…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the hydrated electron. The relaxation occurs through a…
We perform the calculation of all relativistic and quantum electrodynamic corrections of the order of $\alpha^6\,m$ to the ground electronic state of a hydrogen molecule and present improved results for the dissociation and the fundamental…
We consider the impact of O(alpha^2) hadronic corrections to the energy spectrum of the decay electron in muon decay. We find that the correction can be described, within good approximation, by a linear function in the electron energy.…
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of our investigation is the examination of the one-particle…
Adiabatic limit is the presumption of the adiabatic geometric quantum computation and of the adiabatic quantum algorithm. But in reality, the variation speed of the Hamiltonian is finite. Here we develop a general formulation of adiabatic…
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…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We introduce an adiabatic perturbation theory for quantum systems with degenerate energy spectra. This perturbative series enables one to rigorously establish conditions for the validity of the adiabatic theorem of quantum mechanics for…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
We consider the noncommutative algebra which is rotationally invariant. The hydrogen atom is studied in a rotationally invariant noncommutative space. We find the corrections to the energy levels of the hydrogen atom up to the second order…
We show that a noncyclic phase of geometric origin has to be included in the approximate adiabatic wave function. The adiabatic noncyclic geometric phase for systems exhibiting a conical intersection as well as for an Aharonov-Bohm…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
This paper presents an analytical formulation for correcting the diffraction associated to the second harmonic of an acoustic wave, more compact than that usually used. This new formulation, resulting from an approximation of the correction…
A comprehensive physical model of adiabatic three wave mixing is developed for the fully nonlinear regime, i.e. without making the undepleted pump approximation. The conditions for adiabatic evolution are rigorously derived, together with…