Related papers: How accurate is molecular dynamics?
We give a new reduction of a general diatomic molecular Hamiltonian, without modifying it near the collision set of nuclei. The resulting effective Hamiltonian is the sum of a smooth semiclassical pseudodifferential operator (the…
It is shown that evolution of an open quantum system can be exactly described in terms of wave function which obeys Schrodinger equation with randomly varying parameters whose statistics is universally determined by separate dynamics of the…
Based on recently derived exact stochastic Liouville-von Neumann equations, several strategies for the efficient simulation of open quantum systems are developed and tested on the spin-boson model. The accuracy and efficiency of these…
In this work, we investigate the dynamics of an inhomogeneous coupled nonlinear Schrodinger system with quadratic-type interactions. Such systems arise naturally in nonlinear dynamics and mathematical physics, particularly in nonlinear…
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…
With a choice of boundary conditions for solutions of the Schr\"odinger equation, state vectors and density operators even for closed systems evolve asymmetrically in time. For open systems, standard quantum mechanics consequently predicts…
The dynamics of a wide range of technologically important quantum systems are dominated by their interaction with just a few environmental modes. Such highly structured environments give rise to long-lived bath correlations that induce…
We study numerically the dynamics of a one-electron wave packet in a two-dimensional random lattice with long-range correlated diagonal disorder in the presence of a uniform electric field. The time-dependent Schr\"{o}dinger equation is…
We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…
We determine the exact time-dependent non-idempotent one-particle reduced density matrix and its spectral decomposition for a harmonically confined two-particle correlated one-dimensional system when the interaction terms in the…
We demonstrate the breakdown of molecular-frame dynamics induced by the uncoupling of molecular rotation from electronic motion in molecular Rydberg states. We observe this non-Born-Oppenheimer regime in the time domain through…
A system of two bilinearly coupled harmonic oscillators has been solved analytically by using the Born-Oppenheimer (BO) product wavefunction ansatz and the phase-space bound trajectory approach [J. S. Molano et al., Chem. Phys. Lett.…
The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…
We study the validity of the Born-Oppenheimer approximation in chaotic dynamics. Using numerical solutions of autonomous Fermi accelerators, we show that the general adiabatic conditions can be interpreted as the narrowness of the chaotic…
The development of a mechanics of non-differentiable paths suggested by Scale Relativity results in a foundation of Quantum Mechanics including Schr\"odinger's equation and all the other axioms under the assumption the path…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
The quantum dynamics of a simplest dissipative system, a particle moving in a constant external field , is exactly studied by taking into account its interaction with a bath of Ohmic spectral density. We apply the main idea and methods…
We consider the Schr\"odinger equation with a (matrix) Hamiltonian given by a second order difference operator with nonconstant growing coefficients, on the half one dimensional lattice. This operator appeared first naturally in the…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…
All physical systems are to some extent open and interacting with their environment. This insight, basic as it may seem, gives rise to the necessity of protecting quantum systems from decoherence in quantum technologies and is at the heart…