Related papers: Extended Born-Oppenheimer equation for tri-state s…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
A recently proposed strongly correlated electron system associated with the Temperley-Lieb algebra is solved by means of the coordinate Bethe ansatz for periodic and closed boundary conditions.
The formalism to calculate excited state properties from the $GW$-Bethe-Salpeter equation (BSE) method is introduced, providing convenient access to excited state absorption, excited state circular dichroism, and excited state optical…
A new step-by-step diagonalization procedure for evaluating exact solutions of the nuclear deformed mean-field plus pairing interaction model is proposed via a simple Bethe ansatz in each step from which the eigenvalues and corresponding…
Basics of the Born-Oppenheimer (B-O) approximation are reviewed. Assuming the domain of applicability of B-O approximation is limited to 4 significant digits (s.d.) in energy spectrum, where mass, relativistic and QED corrections do NOT…
The `extended Aharonov-Bohm (AB) period' recently proposed by Kusakabe and Aoki [J. Phys. Soc. Jpn (65), 2772 (1996)] is extensively studied numerically for finite size systems of strongly correlated electrons. While the extended AB period…
We consider the propagation of wave packets for a one-dimensional nonlinear Schrodinger equation with a matrix-valued potential, in the semi-classical limit. For an initial coherent state polarized along some eigenvector, we prove that the…
The extended Bose-Hubbard model for a double-well potential with atom-pair tunneling is studied. Starting with a classical analysis we determine the existence of three different quantum phases: self-trapping, phase-locking and Josephson…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
In the past, several efficient methods have been developed to solve the Schroedinger equation for four-nucleon bound states accurately. These are the Faddeev-Yakubovsky, the coupled-rearrangement-channel Gaussian-basis variational, the…
The extension of ab-initio methods like density functional theory (DFT) to quantum dot (QD) geometries has enabled researchers to explore relationships between QD surface termination and electronic structure. However, fully utilizing the…
General solutions of the $\hat{R}TT$ equation with a maximal number of free parameters in the specrtal decomposition of vector $SO_q (3)$ $\hat{R}$ matrices are implemented to construct modified braid equations (MBE). These matrices…
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…
A method to calculate the bound states of three-atoms without resorting to an explicit partial wave decomposition is presented. The differential form of the Faddeev equations in the total angular momentum representation is used for this…
We perform the first-principles many-body GW and Bethe-Salpeter equation (BSE) calculations on the two-dimensional hexagonal boron nitride (2D-hBN) to explore the effects of opposite atoms on the electronic structure and linear one-photon…
The extended Bose-Hubbard model for a double-well potential with pair tunneling is studied through both exact diagonalization and mean field theory (MFT). When pair tunneling is strong enough, the ground state wavefunction predicted by the…
We investigate the dynamics of a Bose--Einstein condensate (BEC) in a triple-well trap in a three-level approximation. The inter-atomic interactions are taken into account in a mean-field approximation (Gross-Pitaevskii equation), leading…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…