相关论文: Nonadiabatic corrections to the wave function and …
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
We investigate the quantum mechanics of a single particle constrained to move along an arbitrary smooth reference curve by a confinement that is allowed to vary along the waveguide. The Schr\"odinger equation is evaluated in the adapted…
We show that the adiabatic approximation for nonselfadjoint hamiltonians seems to induce two non-equal expressions for the geometric phase. The first one is related to the spectral projector involved in the adiabatic theorem, the other one…
The systematic analysis of non-adiabatic effect on convective mode has been conducted using wave energy relation. In the adiabatic analysis, the "propagation diagram" for convective mode is proposed as a useful tool to see its behavior. In…
The exact nature of dark energy is currently unknown and its cosmological perturbations, when dark energy is assumed not to be the cosmological constant, are usually modeled as adiabatic. Here we explore the possibility that dark energy…
An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke's atom and the He atom. The method is easy because calculations are needed only…
Due to technological needs, nanoscale heat management, energy conversion and quantum thermodynamics have become key areas of research, putting heat pumps and nanomotors center stage. The treatment of these particular systems often requires…
The relativistic corrections for the Dirac-Coulomb system are derived through the method of non-relativistic expansion. By expanding the large and small components of the Dirac wave function and the energy eigenvalues in terms of the square…
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…
General expressions for the breakup cross sections in the lab frame for $1+2$ reactions are given in terms of the hyperspherical adiabatic basis. The three-body wave function is expanded in this basis and the corresponding hyperradial…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
Nuclear deformation effects are theoretically investigated in terms of deformation corrections of the electronic binding and transition energies, $g$ factor, and hyperfine splitting constant. By solving the Dirac equation twice, with the…
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum…
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix). The eigenvalues of the one-matrix, which represent the…
We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end,…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
The nonrelativistic hydrogen atom in $D=3-2\epsilon$ dimensions is the reference system for perturbative schemes used in dimensionally regularized nonrelativistic effective field theories to describe hydrogen-like atoms. Solutions to the…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…