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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…
Basic principles of mathematical modeling are reviewed in this book, with the focus on physics and its practical applications, and examples of selected mathematical methods are presented. Most of the models have been imported from physics…
Logical and mathematical aspects of the basic concepts of thermodynamics are considered.
This chapter is a short pedagogical introduction to the use of quantum logic for the simulation of complex quantum systems, including a simulation example on actual quantum hardware.
We critically review recent results obtained by studying the low-temperature specific heat of some of the most popular molecular magnets. Perspectives of this field are discussed as well.
In this review article, we discuss the current status and future prospects of perturbation theory as a means of studying the equilibrium thermodynamic and near-equilibrium transport properties of deconfined QCD matter. We begin with a brief…
The understanding of molecular structure and function is at the very heart of the chemical and molecular sciences. Experiments that allow for the creation of structurally pure samples and the investigation of their molecular dynamics and…
We describe the development of a junior-senior level course for Physics majors designed to teach Mathematica skills in support of their undergraduate coursework, but also to introduce students to modern research level results. Standard…
This primer is intended as an introduction to differential forms, a central object in modern mathematical physics, for scientists and engineers.
We propose a general method to cool the translational motion of molecules. Our method is an extension of single photon atomic cooling which was successfully implemented in our laboratory. Requiring a single event of absorption followed by a…
In this article, we present emerging fields of quantum chemistry at finite temperature. We discuss its recent developments on both experimental and theoretical fronts. First, we describe several experimental investigations related to the…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
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.…
This article is based on lecture notes for the Marie Curie Training school "Initial Training on Numerical Methods for Active Matter". It provides an introductory overview of modeling approaches for active matter and is primarily targeted at…
Biomolecules carry out very specialized tasks inside the cell where energies involved are few tens of k_BT, small enough for thermal fluctuations to be relevant in many biomolecular processes. In this paper I discuss a few concepts and…
We consider the use of Deep Learning methods for modeling complex phenomena like those occurring in natural physical processes. With the large amount of data gathered on these phenomena the data intensive paradigm could begin to challenge…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Experiments performed in the Physics Laboratory play a significant role in understanding the concepts taught in the theory. A good accompanying laboratory manual serves as a concise guideline which students can use to complete the…
Thermodynamics could be seen as an expression of physics at a high epistemic level. As such, its potential as an inductive bias to help machine learning procedures attain accurate and credible predictions has been recently realized in many…
A short introduction to the mathematical methods and technics of differential algebras and modules adapted to the problems of mathematical and theoretical physics is presented.