Related papers: Constrained Molecular Dynamics Simulations of Atom…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
Quantum dynamics, typically expressed in the form of a time-dependent Schr\"odinger equation with a Hermitian Hamiltonian, is a natural application for quantum computing. However, when simulating quantum dynamics that involves the emission…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
The study of molecular polaritons beyond simple quantum emitter ensemble models (e.g., Tavis-Cummings) is challenging due to the large dimensionality of these systems (the number of molecular emitters is $N\approx 10^{6}-10^{10}$) and the…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…
Quantum Chromodynamics and Quantum Electrodynamics, both renormalizable quantum field theories with a small number of precisely constrained input parameters, dominate the dynamics of the quarks and gluons - the underlying building blocks of…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
We present a new formulation for the mean-field propagation part of the relativistic quantum molecular dynamics, simulating an $N$-body system of interacting Gaussian wave packets via Lorentz scalar and vector potentials. Covariant…
A theoretical analysis of the rotational dynamics induced by off axis binary collisions of quantum droplets constituted by ultracold atoms is reported. We focus on quantum droplets formed by degenerate dilute Bose gases made up from binary…
We aim to constrain the equation of state of nuclear matter by comparing calculations with the SMASH transport model to directed and elliptic flow measurements for protons and deuterons performed by the HADES collaboration in a systematic…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
Periodically-driven systems are ubiquitous in science and technology. In quantum dynamics, even a small number of periodically-driven spins leads to complicated dynamics. Hence, it is of interest to understand what constraints such dynamics…
We study the system of coupled atomic and molecular condensates within the two-mode model and beyond mean-field theory (MFT). Large amplitude atom-molecule coherent oscillations are shown to be damped by the rapid growth of fluctuations…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
We perform molecular dynamics simulations to assess the screening effects by bound target electrons in low energy nuclear reactions in laboratories. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced by…
When confined to small regions quantum systems exhibit electronic and structural properties different from their free space behavior. These properties are of interest, for example, for molecular insertion, hydrogen storage and the…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…