Related papers: Approximate method of free energy calculation for …
In this paper we study the Random energy model - so called toy model of the spin glass theory - where the underlying distributions are compactly supported. We prove a general theorem on the asymptotics of free energy and obtain formulae in…
In QM/MM indirect free energy simulation, QM/MM corrections can be obtained from integration of partial derivatives of alchemical Hamiltonians or from perturbation-based estimators including free energy perturbation (FEP) and acceptance…
A family of spin-lattice models are derived as convergent finite dimensional approximations to the rest frame kinetic energy of a barotropic fluid coupled to a massive rotating sphere. In not fixing the angular momentum of the fluid…
Estimating the free energy in molecular simulation requires, implicitly or explicitly, counting how many times the system is observed in a finite region. If the simulation is biased by an external potential, the weight of the configurations…
The free energy is a key quantity of interest in Ising models, but unfortunately, computing it in general is computationally intractable. Two popular (variational) approximation schemes for estimating the free energy of general Ising models…
The free energy functional has recently been proposed as a variational principle for bounded rational decision-making, since it instantiates a natural trade-off between utility gains and information processing costs that can be…
Energy-correction method is proposed as an addition to mainstream integrators for equations of motion of systems of classical spins. This solves the problem of non-conservation of energy in long computations and makes mainstream integrators…
We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system…
At sufficiently low temperatures, the configurational phase space of a large spin-glass system breaks into many separated domains, each of which is referred to as a macroscopic state. The system is able to visit all spin configurations of…
A new nonlinear integral equation (NLIE) describing the thermodynamics of the Heisenberg spin chain is derived based on the t-W relation of the quantum transfer matrices. The free energy of the system in a magnetic field is thus obtained by…
We compute the large-scale limit of the free energy associated with the problem of inference of a finite-rank matrix. The method follows the principle put forward in arXiv:1811.01432 which consists in identifying a suitable Hamilton-Jacobi…
We introduce a classical algorithm to approximate the free energy of local, translation-invariant, one-dimensional quantum systems in the thermodynamic limit of infinite chain size. While the ground state problem (i.e., the free energy at…
We derive the free energy of the chiral Potts model by the infinite lattice ``inversion relation'' method. This method is non-rigorous in that it always needs appropriate analyticity assumptions. Guided by previous calculations based on…
The bootstrap method has proven useful for a wide range of matrix models. Here, we show that the computed momenta can be used to reconstruct the underlying eigenvalue probability distribution, which in turn allows us to compute the free…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
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…
In a previous work, the n-vicinity method for approximate calculation of the partition function of a spin system was proposed. The equation of state was obtained in the most general form. In the present paper, we analyze the applicability…
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation…
Fluctuation relations allow for the computation of equilibrium properties, like free energy, from an ensemble of non-equilibrium dynamics simulations. Computing them for quantum systems, however, can be difficult, as performing dynamic…
We compute analytically the probability distribution of large deviations in the spin-glass free energy for the Sherrington-Kirkpatrick mean field model, i.e. we compute the exponentially small probability of finding a system with intensive…