Related papers: Perspective: Non-conventional Force Fields for App…
Nuclear physics is ideal to test and develop techniques to describe the microscopic dynamics of quantum many-body systems. At low energy, nuclear dynamics is described with non-relativistic approaches based on the mean-field approximation…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
This short review discusses recent applications of Reinforcement Learning (RL) techniques to the flavor problem in particle physics. Traditional approaches to fermion masses and mixing often rely on extensions of the Standard Model based on…
Fractional differential operators provide an attractive mathematical tool to model effects with limited regularity properties. Particular examples are image processing and phase field models in which jumps across lower dimensional subsets…
Closed nonrelativistic (nonretarded) theory of conservative and dissipative electromagnetic forces and heat exchange between moving particles (nanoprobes) and a surface (flat and cylindrical) is reviewed. The formalism is based on methods…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…
Quantum vacuum experiments are becoming a flexible tool for investigating fundamental physics. They are particularly powerful for searching for new light but weakly interacting degrees of freedom and are thus complementary to…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
Effective field theory allows for a systematic and model-independent derivation of the forces between nucleons in harmony with the symmetries of Quantum Chromodynamics. We review the foundations of this approach and discuss its application…
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…
We consider a phase field crystal modeling approach for binary mixtures of interacting active and passive particles. The approach allows to describe generic properties for such systems within a continuum model. We validate the approach by…
For the study of Planck-scale modifications of the energy-momentum dispersion relation, which had been previously focused on the implications for ultrarelativistic (ultrafast) particles, we consider the possible role of experiments…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of…
We discuss and compare various approaches to the problem of bandwidth selection for kernel estimators of intensity functions of spatial point processes. We also propose a new method based on the Campbell formula applied to the reciprocal…
This paper proposes a new nonlinear approach for additive functional regression with functional response based on kernel methods along with some slight reformulation and implementation of the linear regression and the spectral additive…
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…
We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…
Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials.…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…