Related papers: Exact quantum statistics for electronically nonadi…
A path integral formalism for non-equilibrium systems is proposed based on a manifold of quasi-equilibrium densities. A generalized Boltzmann principle is used to weight manifold paths with the exponential of minus the information…
We present a novel nonadiabatic perturbation theory (NAPT) for correlated systems of electrons and nuclei beyond the Born-Oppenheimer (BO) approximation. The essence of the method is to exploit the smallness of the electronic-to-nuclear…
We present a unified formulation for quantum statistical physics based on the representation of the density matrix as a functional integral. We identify the stochastic variable of the effective statistical theory that we derive as a…
We discuss Hilbert space-valued stochastic differential equations associated with the heat semi-groups of the standard model of non-relativistic quantum electrodynamics and of corresponding fiber Hamiltonians for translation invariant…
We consider the class of stationary-increment harmonizable stable processes with infinite control measure, which most notably includes real harmonizable fractional stable motions. We give conditions for the integrability of the paths of…
In this paper, we propose and analyze a second order accurate (in both time and space) numerical scheme for the Poisson-Nernst-Planck-Navier-Stokes system, which describes the ion electro-diffusion in fluids. In particular, the…
We derive the semiclassical series for the partition function in Quantum Statistical Mechanics (QSM) from its path integral representation. Each term of the series is obtained explicitly from the (real) minima of the classical action. The…
We simulate the nonadiabatic dynamics of photo-induced isomerization and dissociation in ethylene using ab initio classical trajectories in an extended phase space of nuclear and electronic variables. This is achieved by employing the…
Stochastic master equations are often used to describe conditional spin squeezing of atomic ensemble, but are limited so far to the systems with few atoms due to the exponentially increased Hilbert space. In this article, we present an…
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmonic reference and require three successive corrections to…
In this research, we introduce and investigate an approximation method that preserves the structural integrity of the non-isothermal Cahn-Hilliard-Navier-Stokes system. Our approach extends a previously proposed technique [1], which…
Many physical and chemical processes in the condensed phase environment exhibit non-Markovian quantum dynamics. As such simulations are challenging on classical computers, we developed a variational quantum algorithm that is capable of…
We derive an exact recursion formula for the calculation of thermodynamic functions of finite systems obeying Bose-Einstein statistics. The formula is applicable for canonical systems where the particles can be treated as noninteracting in…
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…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
We show that the stochastic dynamics of a large class of one-dimensional interacting particle systems may be presented by integrable quantum spin Hamiltonians. Using the Bethe ansatz and similarity transformations this yields new exact…
Comprehending the dynamical behaviour of quantum systems driven by time-varying Hamiltonians is particularly difficult. Systems with as little as two energy levels are not yet fully understood as the usual methods including diagonalisation…
Regularized coherent-state functional integrals are derived for ensembles of identical bosons on a lattice, the regularization being a discretization of Euclidian time. Convergence of the time-continuum limit is shown for various…
Integrability is a cornerstone of classical mechanics, where it has a precise meaning. Extending this notion to quantum systems, however, remains subtle and unresolved. In particular, deciding whether a quantum Hamiltonian - viewed simply…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform…