Related papers: A numerical method for determining the interface f…
One may impose to a system with spontaneous broken symmetry, boundary conditions which correspond to different pure states at two ends of a sample. For a discrete Ising-like broken symmetry, boundary conditions with opposite spins in two…
The new algorithm of the finite lattice method is applied to generate the high-temperature expansion series of the simple cubic Ising model to $\beta^{50}$ for the free energy, to $\beta^{32}$ for the magnetic susceptibility and to…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…
Recently we introduced a new technique for computing the average free energy of a system with quenched randomness. The basic tool of this technique is a distributional zeta-function. The distributional zeta-function is a complex function…
We implement the Wang-Landau algorithm in the context of SU(N) lattice gauge theories. We study the quenched, reduced version of the lattice theory and calculate its density of states for N=20,30,40,50. We introduce a variant of the…
We compute properties of the interface of the 3-dimensional Ising model for a wide range of temperatures and for interface extensions up to 64 by 64. The interface tension sigma is obtained by integrating the surface energy density over the…
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 work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…
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…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
The chiral Potts model continues to pose particular challenges in statistical mechanics: it is ``exactly solvable'' in the sense that it satisfies the Yang-Baxter relation, but actually obtaining the solution is not easy. Its free energy…
We define a new finite element method for a steady state elliptic problem with discontinuous diffusion coefficients where the meshes are not aligned with the interface. We prove optimal error estimates in the $L^2$ norm and $H^1$ weighted…
We present a method for computing the one-loop, renormalized quantum energies of symmetrical interfaces of arbitrary dimension and codimension using elementary scattering data. Internal consistency requires finite-energy sum rules relating…
In this paper the three dimensional random field Ising model is studied at both zero temperature and positive temperature. Critical exponents are extracted at zero temperature by finite size scaling analysis of large discontinuities in the…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
We study supersymmetry breaking in the lattice N=1 Wess-Zumino model by the world-line path integral algorithm. The ground state energy and supersymmetric Ward identities are exploited to support the expected symmetry breaking in finite…
We apply the Linear Logarithmic Relaxation (LLR) method, which generalizes the Wang-Landau algorithm to quantum systems with continuous degrees of freedom, to the fermionic Hubbard model with repulsive interactions on the honeycomb lattice.…
Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…
The density of states of continuous models is known to span many orders of magnitudes at different energies due to the small volume of phase space near the ground state. Consequently, the traditional Wang-Landau sampling which uses the same…