Related papers: An introduction to classical molecular dynamics si…
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
Since years a classical oscillator is known representing fundamental properties of quantum mechanical systems without the use of the demanding mathematics of quantum theory. This allows to develop an intuitive notion in introductory quantum…
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
Simulating real-time evolution in theories of fundamental interactions represents one of the central challenges in contemporary theoretical physics. Cold-atom platforms stand as promising candidates to realize quantum simulations of…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and quantum informational…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The aim of the lecture is to briefly describe the mathematical background of scattering theory for two- and three-particle quantum systems. We discuss basic objects of the theory: wave and scattering operators and the corresponding…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The dynamics of hybrid systems -- i.e. ones in which classical and quantum degrees of freedom co-exist and interact -- feature both diffusion in the classical sector and decoherence in the quantum state. In this article, we will consider…
The Moliere theory of multiple Coulomb scattering is modified to take into account difference between scattering off atomic nuclei and electron. A simple analytical expression for angular distribution of charged particles passing through a…
Molecular dynamics simulations have the potential to provide atomic-level detail and insight to important questions in chemical physics that cannot be observed in typical experiments. However, simply generating a long trajectory is…
We develop a statistical theory that describes quantum-mechanical scattering of a particle by a cavity when the geometry is such that the classical dynamics is chaotic. This picture is relevant to a variety of physical systems, ranging from…
It is shown how S-matrix theory and the concept of continuous quantum measurements can be combined to yield Markovian master equations which describe the environmental interaction non-perturbatively. The method is then applied to obtain the…
A genuinely three-dimensional system, viz. the hyperbolic 4-sphere scattering system, is investigated with classical, semiclassical, and quantum mechanical methods at various center-to-center separations of the spheres. The efficiency and…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…