Related papers: Perspective: Non-conventional Force Fields for App…
Dynamic force spectroscopy (DFS) is an experimental technique that is commonly used to assess information of the strength, energy landscape, and lifetime of noncovalent bio-molecular interactions. DFS traditionally requires an applied force…
Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling…
We review the different aspects of the interaction of mesoscopic quantum systems with gravitational fields. We first discuss briefly the foundations of general relativity and quantum mechanics. Then, we consider the non-relativistic…
Phase spaces with nontrivial geometry appear in different approaches to quantum gravity and can also play a role in e.g. condensed matter physics. However, so far such phase spaces have only been considered for particles or strings. We…
In the present research, a variational technique to modifying the Poisson equation is presented, expanding its modelling capabilities to include a wider range of physical processes and resonant structures. The study examines the…
In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations…
We use a perturbative approach to evaluate transition amplitudes corresponding to quantum friction, for a scalar model describing an atom which moves at a constant velocity, close to a material plane. In particular, we present results on…
The study of molecular physics using ultracold gases has provided a unique probe into the fundamental properties of nature and offers new tools for quantum technologies. In this article we outline how the use of a space environment to study…
After a brief review on the status of few--nucleon studies based on conventional nuclear forces, we sketch the concepts of the effective field theory approach constrained by chiral symmetry and its application to nuclear forces. Then first…
New techniques for evaluating the closed time path action for non-equilibrium quantum fields are presented. A derivative expansion is performed using a proper time kernel. Applications relevant to the scalar field theory of warm inflation…
In recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks like strategy games, and it has found applications in complex domains, including protein folding. In the realm of quantum chemistry, machine…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Reaction-diffusion processes play an important role in a variety of physical, chemical, and biological systems. Conventionally, the kinetics of these processes are described by the law of mass action. However, there are various cases where…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…
We present polynomial force reconstruction from experimental intermodulation atomic force microscopy (ImAFM) data. We study the tip-surface force during a slow surface approach and compare the results with amplitude-dependence force…
Plasma supports collective modes and particle-wave interactions that leads to complex behavior in inertial fusion energy applications. While plasma can sometimes be modeled as a charged fluid, a kinetic description is useful towards the…
The quantum diffusion approach is extended to low energy fusion (capture) reactions of light- and medium-mass nuclei. The dependence of the friction parameter on bombarding energy is taken into account. A simple analytic expression is…
While historically many quantum mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a lot of interest has arisen towards quantum effects in…
Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…