Related papers: Practical Phase-Space Electronic Hamiltonians for …
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
Analytical expressions for spectra and wave functions are derived for a Bohr Hamiltonian, describing the collective motion of deformed nuclei, in which the mass is allowed to depend on the nuclear deformation. Solutions are obtained for…
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…
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…
Data-driven modeling of physical systems often relies on learning both positions and momenta to accurately capture Hamiltonian dynamics. However, in many practical scenarios, only position measurements are readily available. In this work,…
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctrons and nuclei can be written, without approximation, as a…
It has been assumed that it is possible to approximate the interactions of quantized BPS solitons by quantising a dynamical system induced on a moduli space of soliton parameters. General properties of the reduction of quantum systems by a…
Recently, a variant of the Bohr Hamiltonian was proposed where the mass term is allowed to depend on the beta variable of nuclear deformation. Analytic solutions of this modified Hamiltonian have been obtained using the Davidson and the…
The past two decades have seen a revolution in ab initio calculations of nuclear properties. One key element has been the development of a rigorous effective interaction theory, applying unitary transformations to soften the nuclear…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
Precision tests of the Standard Model and searches for beyond the Standard Model physics often require nuclear structure input. There has been a tremendous progress in the development of nuclear ab initio techniques capable of providing…
Topology captures the essence of what remains unchanged under a transformation. In this study, a topological invariant called super conformality was found to preserve a critical angle between the constitutive plane and its second order…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
We analyze the attosecond electron dynamics in hydrogen molecular ion driven by an external intense laser field using ab-initio numerical simulations of the corresponding time-dependent Schr{\"{o}}dinger equation and Bohmian trajectories.…
We consider electrons in uniform external magnetic and electric fields which move on a plane whose coordinates are noncommuting. Spectrum and eigenfunctions of the related Hamiltonian are obtained. We derive the electric current whose…
Spectroscopic calculations are carried out, for the description of the shape/phase transition in Pt nuclei in terms of the Interacting Boson Model (IBM) Hamiltonian derived from (constrained) Hartree-Fock-Bogoliubov (HFB) calculations with…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
We demonstrate how electric fields with arbitrary time profile can be used to control the time-dependent parameters of spin and orbital exchange Hamiltonians. Analytic expressions for the exchange constants are derived from a time-dependent…
Nuclei exhibit quantum phase transitions (earlier called ground state phase transitions) between different shapes as the number of nucleons is modified, resulting in changes in the ground and low lying nuclear states. Special solutions of…