相关论文: Targeted free energy perturbation

In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…

This paper develops a comprehensive mathematical framework for energy-based modeling of physical systems, with particular emphasis on preserving fundamental structural properties throughout the modeling and discretization process. The…

This paper studies a constrained optimization problem over networked systems with an undirected and connected communication topology. The algorithm proposed in this work utilizes singular perturbation, dynamic average consensus, and saddle…

A Gaussian elimination form of inverse iteration within the complex coordinate approach is shown to produce a simple uniform method of finding both real bound state energies and complex resonant state energies for several problems which…

The distribution function of the free energy fluctuations in one-dimensional directed polymers with $\delta$-correlated random potential is studied by mapping the replicated problem to the $N$-particle quantum boson system with attractive…

The energy cost of computation has emerged as a central challenge at the intersection of physics and computer science. Recent advances in statistical physics -- particularly in stochastic thermodynamics -- enable precise characterizations…

Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…

Active inference, a corollary of the free energy principle, is a formal way of describing the behavior of certain kinds of random dynamical systems that have the appearance of sentience. In this chapter, we describe how active inference…

One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…

The method of exhaustion is generalized to a simple formula that can be used to integrate functions under very general conditions, provided that the integral exists. Both a geometric proof (following the usual procedure for the method of…

A performance prediction method for massively parallel computation is proposed. The method is based on performance modeling and Bayesian inference to predict elapsed time T as a function of the number of used nodes P (T=T(P)). The focus is…

Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…

It turned out that the set of the fixed points is not necessarily the same as the set of the local minima of the energy functional. It depends on the diagonal elements of the connection matrix. The simple method which allows to cut off…

The goal of this article is to study fundamental mechanisms behind so-called indirect and direct data-driven control for unknown systems. Specifically, we consider policy iteration applied to the linear quadratic regulator problem. Two…

Identifying the location of a disturbance and its magnitude is an important component for stable operation of power systems. We study the problem of localizing and estimating a disturbance in the interconnected power system. We take a…

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…

We present a brief introduction to a flexible, general network inference framework which models data as a network space, sampled to optimize network structure to a particular task. We introduce a formal problem statement related to…

The unitary transformation of path-integral differential measure is described. The main properties of perturbation theory in the phase space of action-angle, energy-time variables are investigated. The measure in cylindrical coordinates is…

We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…

Specialization and hierarchical organization are important features of efficient collaboration in economical, artificial, and biological systems. Here, we investigate the hypothesis that both features can be explained by the fact that each…