Related papers: Extension of structure integration to magnetic sys…
There is a new class of two-dimensional magnetic materials polymeric iron (III) acetate fabricated recently in which Fe ions form a star lattice. We study the thermodynamics of Ising spins on the star lattice with exact analytic method and…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. The method permits the determination of…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
New algorithm of the finite lattice method is presented to generate the high-temperature expansion series of the Ising model. It enables us to obtain much longer series in three dimensions when compared not only to the previous algorithm of…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
The free energy of the finite and non-isotropic Ising lattice with Brascamp-Kunz boundary conditions is calculated exactly as a series in the absence of an external magnetic field.
We apply and test the recently proposed "extended scaling" scheme in an analysis of the magnetic susceptibility of Ising systems above the upper critical dimension. The data are obtained by Monte Carlo simulations using both the…
A lattice approach is developed to measure the sphaleron free energy. Its feasibility is demonstrated through a Monte Carlo study of the two-dimensional O(3) sigma model.
We report a new multicanonical Monte Carlo (MC) algorithm to obtain the density of states (DOS) for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain an analytical form for the DOS…
The study of nonequilibrium steady-state (NESS) in the Ising model offers rich insights into the properties of complex systems far from equilibrium. This paper explores the nature of NESS phase transitions in two-dimensional (2D)…
We present an extension of density matrix based linear scaling electronic structure theory to incorporate spin degrees of freedom. When the spin multiplicity of the system can be predetermined, the generalization of the existing linear…
We employ a procedure that enables us to calculate the excess free energies for a finite Ising cylinder with domain walls analytically. This procedure transparently covers all possible configurations of the domain walls under given boundary…
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…
We calculate the efficiency of a rejection-free dynamic Monte Carlo method for $d$-dimensional off-lattice homogeneous particles interacting through a repulsive power-law potential $r^{-p}$. Theoretically we find the algorithmic efficiency…
L\"uscher has suggested a method to determine phase shifts from the finite volume dependence of the two-particle energy spectrum. We apply this to two models in d=2: (a) the Ising model, (b) a system of two Ising fields with different mass…
We induce an external ${Z}_2$ monopole-antimonopole pair in an SU(2) lattice gauge system and measure its free energy as a way to probe the vacuum structure. We discuss the motivation and computational methodology of the investigation and…
Structural fluctuations in the thermal equilibrium of the kinesin motor domain are studied using a lattice protein model with Go interactions. By means of the multi-self-overlap ensemble (MSOE) Monte Carlo method and the principal component…
By quenching into the metastable region of the three-dimensional Ising model, we investigate the paths that the magnetization (energy) takes as a function of time. We accumulate the magnetization (energy) paths into time-dependent…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
I present a cluster Monte Carlo algorithm that gives direct access to the interface free energy of Ising models. The basic idea is to simulate an ensemble that consists of both configurations with periodic and with antiperiodic boundary…