Related papers: Canonical mean-field molecular dynamics derived fr…
The effect of the Coulomb interaction on the phase diagram of finite nuclei is studied within the Canonical Thermodynamic Model. If Coulomb effects are artificially switched off, this model shows a phenomenology consistent with the…
The validity of the approximations done in the mean field description of the quasi-elastic excitation of medium-heavy nuclei is discussed. A test of the reliability of the plane wave Born approximation is presented. The uncertainty related…
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…
Results of quasi-classical molecular dynamics simulations of the quantum electron gas are reported. Quantum effects corresponding to the Pauli and the Heisenberg principle are modeled by an effective momentum-dependent Hamiltonian. The…
The canonical quantization on a single light front is performed for the Abelian gauge fields with the Weyl gauge coupled with fermion field currents. The analysis is carried separately for 1+1 dimensions and for higher dimensions. The Gauss…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
We report on a simple strategy to treat mean-field limits of quantum mechanical systems in which a large number of particles weakly couple to a second-quantized radiation field. Extending the method of counting, introduced in [Lett. Math.…
This work explores fundamental statistical and thermodynamic properties of short-and long-range-interacting systems. The purpose of this study is twofold. Firstly, we rigorously prove that the probability distribution of arbitrary few-body…
The Hamiltonian Mean Field model describes a system of N fully-coupled particles showing a second-order phase transition as a function of the energy. The dynamics of the model presents interesting features in a small energy region below the…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
We construct a class of systems for which quantum dynamics can be expanded around a mean field approximation with essentially classical content. The modulus of the quantum overlap of mean field states naturally introduces a classical…
Quantum systems are invariably open, evolving under surrounding influences rather than in isolation. Standard open quantum system methods eliminate all information on the environmental state to yield a tractable description of the system…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
Semi-classical approaches approximate fully quantum descriptions with partially classical ones. Here we use a toy model to highlight the failings of the standard mean-field semi-classical approach, and show how including environmental…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…