Related papers: Approaching a parameter-free metadynamics
We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
In recent years we have witnessed a concentrated effort to make sense of thermodynamics for small-scale systems. One of the main difficulties is to capture a suitable notion of work that models realistically the purpose of quantum machines,…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
The modeling of coupled fluid transport and deformation in a porous medium is essential to predict the various geomechanical process such as CO2 sequestration, hydraulic fracturing, and so on. Current applications of interest, for instance,…
Physics and economics are two disciplines that share the common challenge of linking microscopic and macroscopic behaviors. However, while physics is based on collective dynamics, economics is based on individual choices. This conceptual…
Irreversible processes play a major role in the description and prediction of atmospheric dynamics. In this paper, we present a variational derivation of the evolution equations for a moist atmosphere with rain process and subject to the…
The understanding of the fundamental properties of the climate system has long benefitted from the use of simple numerical models able to parsimoniously represent the essential ingredients of its processes. Here we introduce a new model for…
In the last decades, dynamical mean-field theory (DMFT) and its diagrammatic extensions have been successfully applied to describe local and nonlocal correlation effects in correlated electron systems. Unfortunately, except for the exact…
The fact that a temperature and an entropy may be associated with horizons in semi-classical general relativity has led many to suspect that spacetime has microstructure. If this is indeed the case then its description via Riemannian…
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and…
We propose a new Monte Carlo algorithm for the free energy calculation based on configuration space sampling. We implement this algorithm for Ising model. Comparison with the exact free energy shows an excellent agreement. We analyse the…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
Thermodynamics and information have intricate inter-relations. The justification of the fact that information is physical, is done by inter-linking information and thermodynamics - through Landauer's principle. This modern approach towards…
Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to…
Relativistic effects in the thermodynamical properties of interacting particle systems are investigated within the framework of the relativistic direct interaction theory in various forms of dynamics. In the front form of relativistic…
This paper presents a Lagrangian approach to simulating multibody dynamics in a tensegrity framework with an ability to tackle holonomic constraint violations in an energy-preserving scheme. Governing equations are described using…
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…
At fine lattice spacings, Markov chain Monte Carlo simulations of QCD and other gauge theories with or without fermions are plagued by slow modes that give rise to large autocorrelation times. This can lead to simulation runs that are…
We consider gauge theories from the free evolution point of view, in which initial data satisfying constraints of a theory are given. Because the constraints are compatible with the field equations they remain so. We study a model…