相关论文: Direct evaluation of free energy for large system …
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practical method for staging such calculations by growing a molecule…
We develop a method to determine accurately the binding energy of the X(3872) from lattice data for the DD* interaction. We show that, because of the small difference between the neutral and charged components of the X(3872), it is…
This report details an approach to improve the accuracy and precision of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable lambda) and its application to…
We use computer simulation to study the layer-by-layer growth of particle structures in a lattice gas, taking the number of incorporated vacancies as a measure of the quality of the grown structure. By exploiting a dynamic scaling relation…
The temperature of a dust ensemble in a dusty plasma is one of its most fundamental properties. Here, we present experiments using the configurational temperature as a for the temperature analysis in dusty plasmas. Using a model of the…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
Energy consumption analysis of IT-controlled systems can play a major role in minimising the overall energy consumption of such IT systems, during the development phase, or for optimisation in the field. Recently, a precise energy analysis…
We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem…
We exploit a prescription to observe directly the physical properties of the thermodynamic limit under continuously applied field in one-dimensional quantum finite lattice systems. By systematically scaling down the energy of the…
The current work employed absolutely smooth surface and lattice structure surface to distinguish the relationship between intrinsic wettability of different combinations of liquid and solid particles and the microscopic interparticle…
The paper contains an application of the generalized lattice model to multicomponent systems with internal degrees of freedom. The short-range inter-atomic repulsions and smooth long-range parts of the inter-atomic potentials are considered…
We study the behaviour of free energies of baryonic systems composed of three heavy quarks on the lattice in SU(3) pure gauge theory at finite temperature. For all temperatures above $T_c$ we find that the connected part of the singlet…
This paper addresses problems on the structural design of control systems taking explicitly into consideration the possible application to large-scale systems. We provide an efficient and unified framework to solve the following major…
We offer in this review a description of the vacuum energy of self-similar systems. We describe two views of setting self-similar structures and point out the main differences. A review of the authors' work on the subject is presented,…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
In this PhD thesis, we explore and apply methods inspired by the free energy principle to two important areas in machine learning and neuroscience. The free energy principle is a general mathematical theory of the necessary…
A simple model is presented to investigate an impact of the double occupied sites on the ground state energy of a lattice. The model is seen as a useful tool to introduce undergraduate or graduate physics students to an array of a…
A new approach to study the equation of state in finite-temperature QCD is proposed on the lattice. Unlike the conventional method in which the temporal lattice size $N_t$ is fixed, the temperature $T$ is varied by changing $N_t$ at fixed…
We review exact approaches and recent results related to the relaxation dynamics and description after relaxation of various one-dimensional lattice systems of hard-core bosons after a sudden quench. We first analyze the integrable case,…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…