Related papers: Constrained Molecular Dynamics Simulations of Atom…
We explore the quantization of classical models with position-dependent mass (PDM) terms constrained to a bounded interval in the canonical position. This is achieved through the Weyl-Heisenberg covariant integral quantization by properly…
It is well known that (possibly non-unique) suitable field dynamics can be prescribed in spacetimes with timelike boundaries by means of appropriate boundary conditions. In Ref. [J. Math. Phys. {\bf 21}, 2802 (1980)], Wald derived a…
In this work we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte-Carlo simulations leads to nucleation rate predictions that deviate $3-5$ orders of magnitude from the recent brute-force…
The mechanism of fusion hindrance, an effect preventing the synthesis of superheavy elements in the reactions of cold and hot fusion, is investigated using the Boltzmann-Uehling-Uhlenbeck equation, where Coulomb interaction is introduced. A…
We present Molecular Dynamics (MD), Quasi Harmonic Lattice Dynamics (QHLD) and Energy Minimization (EM) calculations for the crystal structure of Ne, Ar, Kr and Xe as a function of pressure and temperature. New Lennard-Jones (LJ) parameters…
We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Confined to small regions, quantum systems exhibit electronic and structural properties different from their free space behavior. In Coulomb 3-body problems, configurations of close proximity of identically charged particles are classically…
This study evaluates the accuracy of nuclear fragmentation simulations using a quantum molecular dynamics (QMD) model based on relativistic mean field (RMF) theory for an energy range of 50-400 MeV/u, relevant to hadron therapy. A total of…
Quantum dynamics of the Bose-Hubbard Model is investigated through a semiclassical hamiltonian picture provided by the Time-Dependent Variational Principle method. The system is studied within a factorized slow/fast dynamics. The…
A general approach to the design of accurate classical potentials for protein folding is described. It includes the introduction of a meaningful statistical measure of the differences between approximations of the same potential energy, the…
The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
This review is devoted to precision physics of simple atoms. The atoms can essentially be described in the framework of quantum electrodynamics (QED), however, the energy levels are also affected by the effects of the strong interaction due…
The Quark--Meson--Coupling (QMC) model self-consistently relates the dynamics of the internal quark structure of a hadron to the relativistic mean fields arising in nuclear matter. It offers a natural explanation to some open questions in…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…
Fermionic Molecular Dynamics (FMD) models a system of fermions by means of many-body states which are composed of antisymmetrized products of single-particle states. These consist of one or several Gaussians localized in coordinate and…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…