Related papers: Numerical method for computing the free energy of …
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
In this paper we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that do not necessarily satisfy a fluctuation-dissipation relation,…
We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…
The metastable states of a glass are counted by adding a weak pinning field which explicitly breaks the ergodicity. Their entropy, that is the logarithm of their number, is extensive in a range of temperatures $T_G < T < T_C$ only, where…
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation,…
We have implemented a new numerical method to obtain the low-energy many-particle states of the Coulomb glass. First, this method creates an initial set of low-energy states by a hybrid of local search and simulated annealing approaches.…
We use computer simulations to investigate the static properties of a simple glass-forming fluid in which the positions of a finite fraction of the particles has been frozen in. By probing the equilibrium distribution of the overlap between…
Notwithstanding decades of work, we still lack a satisfactory understanding of the structural relaxation that takes place as a liquid is rapidly cooled to form a glass. The present paper discusses a novel statistical characterization of…
We study glassy dynamics using a simulation of three soft Brownian particles confined to a two-dimensional circular region. If the circular region is large, the disks freely rearrange, but rearrangements are rarer for smaller system sizes.…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid samples, has recently been applied extensively to the study of…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
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…
A theory is developed to calculate values of the potential energy barriers to structural relaxation in molecular glass formers from the data of static pair correlation function. The barrier height is shown to increase due to increase in…
The basic thermodynamic quantities for a non-interacting scalar field in a periodic potential composed of either a one-dimensional chain of Dirac $\delta$-$\delta^\prime$ functions or a specific potential with extended compact support are…
Using the potential energy landscape formalism we show that, in the temperature range in which the dynamics of a glass forming system is thermally activated, there exists a unique set of "basis glass states" each of which is confined to a…
The barriers between metastable states near the glass transition of a random heteropolymer are studied using replicas by describing inhomogeneous states. The instanton solution for a replica space free energy functional is found numerically…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Taking advantage of the advances in generative deep learning, particularly normalizing flow, a framework, called Boltzmann Generator, has recently been proposed for the purpose of generating equilibrium atomic configurations from the…