相关论文: Non-adiabatic quantum molecular dynamics: Generali…
We define a nonlinear thermodynamical formalism which translates into dynamical system theory the statistical mechanics of generalized mean-field models, extending investigation of the quadratic case by Leplaideur and Watbled. Under…
Starting with the generally well accepted opinion that quantizing an arbitrary Hamiltonian system involves picking out some additional structure on the classical phase space (the {\sl shadow} of quantum mechanics in the classical theory),…
We present a theoretical study of the impact of an electrostatic field combined with non-resonant linearly polarized laser pulses on the rotational dynamics of linear molecules. Within the rigid rotor approximation, we solve the…
We prove that for a combined system of classical and quantum particles, it is possible to write a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In…
In a time-orbiting-potential magnetic trap the neutral atoms are confined by means of an inhomogeneous magnetic field superimposed to an uniform rotating one. We perform an analytic study of the atomic motion by taking into account the…
The standard wave function approach for the treatment of neutrino oscillations fails in situations where quantum ensembles at a finite temperature with or without an interacting background plasma are encountered. As a first step to treat…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
The quantum mechanical consideration of a passage of relativistic elementary atoms (EA) through a target matter is given. A set of quantum-kinetic equations for the density matrix elements describing their internal state evolution at EA…
We investigate the classical limit of non-Hermitian quantum dynamics arising from a coherent state approximation, and show that the resulting classical phase space dynamics can be described by generalised "canonical" equations of motion,…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
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…
We present a fully covariant transport framework for Molecular Dynamics that enables a consistent description of the evolution of relativistic N-body systems. For the first time, we derive relativistic equations of motion incorporating both…
Thermodynamic principles are often deceptively simple and yet surprisingly powerful. We show how a simple rule, such as the net flow of energy in and out of a moving atom under nonequilibrium steady state condition, can expose the…
We present a theory for the dynamical evolution of a quantum system coupled to a complex many-body intrinsic system/environment. By modelling the intrinsic many-body system with parametric random matrices, we study the types of effective…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
A quantum kinetic formalism is developed to study the dynamical interplay of quantum and statistical-kinetic properties of non-equilibrium multi-parton systems produced in high-energy QCD processes. The approach provides the means to follow…
The fast forward scheme of adiabatic quantum dynamics is applied to finite regular spin clusters with various geometries and the nature of driving interactions is elucidated. The fast forward is the quasi-adiabatic dynamics guaranteed by…
The quantum theory of a harmonic oscillator with a time dependent frequency arises in several important physical problems, especially in the study of quantum field theory in an external background. While the mathematics of this system is…