Related papers: An introduction to classical molecular dynamics si…
Egorov's theorem on the classical propagation of quantum observables is related to prominent quasi-classical descriptions of quantum molecuar dynamics as the linearized semiclassical initial value representation (LSC-IVR), the Wigner phase…
Cancer is a complex disease that is characterized by uncontrolled growth and division of cells. It involves a complex interplay between genetic and environmental factors that lead to the initiation and progression of tumors. Recent advances…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
Open quantum systems are ubiquitous in the physical sciences, with widespread applications in the areas of chemistry, condensed matter physics, material science, optics, and many more. Not surprisingly, there is significant interest in…
Unsupervised machine learning methods are used to identify structural changes using the melting point transition in classical molecular dynamics simulations as an example application of the approach. Dimensionality reduction and clustering…
The dynamical equation of quantum mechanics are rewritten in form of dynamical equations for the measurable, positive marginal distribution of the shifted, rotated and squeezed quadrature introduced in the so called "symplectic tomography".…
The claim that there is an inconsistency of quantum-classical dynamics [1] is investigated. We point out that a consistent formulation of quantum and classical dynamics which can be used to describe quantum measurement processes is already…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
The real-time correlators of quantum field theories can be directly probed through new approaches to simulation, such as quantum computing and tensor networks. This provides a new framework for computing scattering observables in lattice…
We consider a two-dimensional (2D) generalization of the standard kicked-rotor (KR) and show that it is an excellent model for the study of 2D quantum systems with underlying diffusive classical dynamics. First we analyze the distribution…
A variety of tasks in quantum control, ranging from purification and cooling, to quantum stabilization and open-system simulation, rely on the ability to implement a target quantum channel over a specified time interval within prescribed…
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…
We study the dynamics of cold atoms subjected to {\em pairs} of closely time-spaced $\delta$-kicks from standing waves of light. The classical phase space of this system is partitioned into momentum cells separated by trapping regions. In a…
In classical dynamical systems, chaotic behavior is often associated with exponential sensitivity to initial conditions together with global phase-space structure. Translating this geometric concept to the strictly linear framework of…
With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1+1 dimensions. Working in the…
Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modelling…
Discrete choice models (DCMs) have been widely utilized in various scientific fields, especially economics, for many years. These models consider a stochastic environment influencing each decision maker's choices. Extensive research has…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE)…