Related papers: Regularized Born-Oppenheimer molecular dynamics
This work introduces topological regularization as a framework for handling ultraviolet divergences in quantum field theory, reinterpreting infinities as topological obstructions at spacetime boundaries. Through geometric compactification…
Quantum eigenstates undergoing cyclic changes acquire a phase factor of geometric origin. This phase, known as the Berry phase, or the geometric phase, has found applications in a wide range of disciplines throughout physics, including…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
The Bohr hamiltonian, also called collective hamiltonian, is one of the cornerstone of nuclear physics and a wealth of solutions (analytic or approximated) of the associated eigenvalue equation have been proposed over more than half a…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
Light-matter interactions are governed by conservation laws of energy and momentum. For harmonic generation in crystalline solids, energy conservation imposes that $m$ incoming photons with energy $\hbar \omega_0$ are combined to form one…
We consider a weakly-interacting, harmonically-trapped Bose-Einstein condensed gas under rotation and investigate the connection between the energies obtained from mean-field calculations and from exact diagonalizations in a subspace of…
We analytically demonstrate the emergence of surface non-Hermitian boundary contributions that appear in an extended form of the quantum Ehrenfest theorem and are crucial (although so far overlooked) in the calculation of optical matrix…
The indefinite integral of the homogenized Ornstein-Uhlenbeck process is a well-known model for physical Brownian motion, modelling the behaviour of an object subject to random impulses [L. S. Ornstein, G. E. Uhlenbeck: On the theory of…
Adiabatic invariants are introduced and shown to provide an approximate second integral of motion for the non-integrable Dicke model, in the energy region where the system exhibits a regular dynamics. This low-energy region is always…
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
In this work, we derive a closed solution of the Shr$ \ddot{o} $dinger equation for Bohr Hamiltonien within the minimal length formalism. This formalism is inspired by Heisenberg algebra and a generlized uncertainty principle (GUP), applied…
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 present explicit form of non-adiabatic coupling (NAC) elements of nuclear Schroedinger equation (SE) for a coupled tri-state electronic manifold in terms of mixing angles of real electronic basis functions. If the adiabatic-diabatic…
The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective…
We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnetic Berry forces are taken into account. This finding sheds…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
Interference is a universal consequence of superposition, yet in composite quantum systems it can encode correlations between subsystems. We show that in coupled electron-nuclear dynamics, interference in the nuclear density can arise…
Born-Infeld nonlinear electrodynamics are considered. Main attention is given to existence of singular point at static field configuration that M.Born and L.Infeld are considered as a model of electron. It is shown that such singularities…