Related papers: A Note About the Simulation Programs for Heat and …
Advances in quantum technologies are giving rise to a revolution in the way fundamental physics questions are explored at the empirical level. At the same time, they are the seeds for future disruptive technological applications of quantum…
A molecule traveling in a realistic propagation environment can experience stochastic interactions with other molecules and the environment boundary. The statistical behavior of some isolated phenomena, such as dilute unbounded molecular…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
Despite the increasing interest, the research field which studies the concepts of work and heat at quantum level has suffered from two main drawbacks: first, the difficulty to properly define and measure the work, heat and internal energy…
Close to equilibrium, the exchange of particles and heat between macroscopic systems at different temperatures and different chemical potentials is known to be governed by a matrix of transport coefficients which is positive and symmetric.…
Physics simulation is ubiquitous in robotics. Whether in model-based approaches (e.g., trajectory optimization), or model-free algorithms (e.g., reinforcement learning), physics simulators are a central component of modern control pipelines…
In order to understand the origin and evolution of comets, one must decipher the processes that formed and processed cometary ice and dust. Cometary materials have diverse physical and chemical properties and are mixed in various ways.…
The physics laboratory-works creating and operating computer simulations experience is described. A significant amount of laboratory works can be classified as a "black box". The studied physical phenomenon is hidden from direct…
The success of high energy physics programs relies heavily on accurate detector simulations and beam interaction modeling. The increasingly complex detector geometries and beam dynamics require sophisticated techniques in order to meet the…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
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…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
The extraordinary success in laser cooling, trapping, and coherent manipulation of atoms has energized the efforts in extending this exquisite control to molecules. Not only are molecules ubiquitous in nature, but the control of their…
Computer simulations of plasmas are relevant nowadays, because it helps us understand physical processes taking place in the sun and other stellar objects. We developed a program called PCell which is intended for displaying the evolution…