Related papers: Deriving the exact nonadiabatic quantum propagator…
We derive an exact, continuous-variable path integral (PI) representation of the canonical partition function for electronically nonadiabatic systems. Utilizing the Stock-Thoss (ST) mapping for an N-level system, matrix elements of the…
Exact and nonperturbative quantum master equation can be constructed via the calculus on path integral. It results in hierarchical equations of motion for the reduced density operator. Involved are also a set of well--defined auxiliary…
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…
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.…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
We will derive a rigorous real time propagator for the Non-relativistic Quantum Mechanic $L^2$ transition probability amplitude and for the Non-relativistic wave function. The propagator will be explicitly given in terms of the time…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
An extended variational principle providing the equations of motion for a system consisting of interacting classical, quasiclassical and quantum components is presented, and applied to the model of bilinear coupling. The relevant dynamical…
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian…
The reduced dynamics of a quantum system interacting with a linear heat bath finds an exact representation in terms of a stochastic Schr{\"o}dinger equation. All memory effects of the reservoir are transformed into noise correlations and…
We describe a numerical method which allows us to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent…
We construct the action-angle variables of a classical integrable model defined on complex projective phase space and calculate the quantum mechanical propagator in the coherent state path integral representation using the stationary phase…
A stochastic approach to the quantum dynamics randomly modulated in time by a discrete state non-Markovian noise, which possesses an arbitrary non-exponential distribution of the residence times, is developed. The formally exact expression…
The continuous quantum measurement within the probability representation of quantum mechanics is discussed. The partial classical propagator of the symplectic tomogram associated to a particular measurement outcome is introduced, for which…
The exact dynamics of a system coupled to an environment can be described by an integro-differential stochastic equation of its reduced density. The influence of the environment is incorporated through a mean-field which is both stochastic…
We obtain sufficient conditions for the efficient simulation of a continuous variable quantum algorithm or process on a classical computer. The resulting theorem is an extension of the Gottesman-Knill theorem to continuous variable quantum…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman-von Neumann formulation of classical mechanics. The Koopman-von Neumann formulation implies that the…