Related papers: Design of Force Fields from Data at Finite Tempera…

We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…

This review article provides an overview of structurally oriented experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature…

We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those…

In this Chapter we review our works on force fields for molecular simulations of protein systems. We first discuss the functional forms of the force fields and present some extensions of the conventional ones. We then present various…

Two different theoretical formulations of the finite temperature effects have been recently proposed for integrable field theories. In order to decide which of them is the correct one, we perform for a particular model an explicit check of…

Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…

The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…

We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…

We study symmetry restoration at finite temperature in the standard model during the electroweak phase transition in the presence of a weak magnetic field. We compute the finite temperature effective potential up to the contribution of ring…

We study all known and as yet unknown forces between two neutral atoms, modeled as three dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow…

It is shown how quantum field theory at finite temperature can be used to set up self-consistent and gauge invariant equations for cosmological perturbations sustained by an ultrarelativistic plasma. While in the collisionless case, the…

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…

Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent…

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…

We study symmetry restoration at finite temperature in the theory of a charged scalar field interacting with a constant, external magnetic field. We compute the finite temperature effective potential including the contribution from ring…

We report a finite temperature micromagnetic method (FTM) that allows for the calculation of the coercive field of arbitrary shaped magnetic nanostructures at time scales of nanoseconds to years. Instead of directly solving the…

In this work we study in a formal way the density dependent hadron field theory at finite temperature for nuclear matter. The thermodynamical potential and related quantities, as energy density and pressure are derived in two different…

Effective Field Theory (EFT) provides a powerful framework that exploits a separation of scales in physical systems to perform systematically improvable, model-independent calculations. Particularly interesting are few-body systems with…