Related papers: Numerical method for computing the free energy of …
Starting for the Stillinger and Weber expression for the free energy of supercooled liquids, we extend the free energy to the case in which two time scales separate and the system is in quasi-equilibrium. The concept of an effective…
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…
The replica method has been used to calculate the interface free energy associated with the change from periodic to anti-periodic boundary conditions in finite-dimensional spin glasses. At mean-field level the interface free energy vanishes…
The recently proposed strategy for studying the equilibrium thermodynamics of the glass phase using a molecular liquid is reviewed and tested in details on the solvable case of the $p$-spin model. We derive the general phase diagram, and…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We consider vector spin glasses whose energy function is a Gaussian random field with covariance given in terms of the matrix of scalar products. For essentially any model in this class, we give an upper bound for the limit free energy,…
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
We perform a numerical simulation of energy relaxation in three-dimensional electron glasses in the strongly localized regime at finite temperatures. We consider systems with no interactions, with long-range Coulomb interactions and with…
In this note I present a simplified version of the recent computation (Mezard and Parisi 1998, 1999) of the properties of glasses in the low temperature phase in the framework of the replica theory, using an extension of the tools used in…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
We introduce the ideal Gaussian glass-forming system as a model to describe the thermodynamics and dynamics of supercooled liquids on a local scale in terms of the properties of the potential energy landscape (PEL). The first ingredient is…
We review an scenario for the non-equilibrium dynamics of glassy systems that has been motivated by the exact solution of simple models. This approach allows one to set on firmer grounds well-known phenomenological theories. The old ideas…
We consider the free energy of a class of spin glass models with $ p$-spin interactions in a transverse magnetic field. As $ p \to \infty $, the infinite system-size free energy is proven to converge to that of the quantum random energy…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
This paper is an extended version of an article accepted for publication in Physical Review E. Besides its fundamental interest, the model that we investigate in this article is simple enough to be used as a basis for courses or tutorials…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
We study a class of non-equilibrium quasi-stationary states for a Markov system interacting with two different thermal baths. We show that the work done under a slow, external change of parameters admits a potential, i.e., the free energy.…
We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…
We present a thermodynamic theory of the Kovacs effect based on the idea that the configurational degrees of freedom of a glass-forming material are driven out of equilibrium with the heat bath by irreversible thermal contraction and…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…