Related papers: Hard-disk equation of state: First-order liquid-he…
We present an algorithm to analyze numerically the bounce solution of first-order phase transitions. Our approach is well suited to treat phase transitions with several fields. The algorithm consists of two parts. In the first part the…
We characterize the order-disorder transition in a model lipid bilayer using molecular dynamics simulations. We find that the ordered phase is hexatic. In particular, in-plane structures possess a finite concentration of 5-7 disclination…
Addressing the nature of an unexpected smectic-A' phase in liquid crystal 54COOBC films, we perform large scale Monte Carlo simulations of a coupled hexatic-nematic XY model. The resulting finite-temperature phase diagram reveals a small…
Monte Carlo simulations are used to show that the steady state of the d=2, two-temperature, diffusive XY model displays a continuous phase transition from a homogeneous disordered phase to a phase with long-range order. The long-range order…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
We present Monte Carlo simulations on a lattice system that displays a first order phase transition between a disordered phase (liquid) and an ordered phase (crystal). The model is augmented by an interaction that simulates the effect of…
The Fermi liquid-Wigner crystal transition in a two dimensional electronic system is revisited with a focus on the nature of the fixed node approximation done in quantum Monte Carlo calculations. Recently, we proposed (Phys. Rev. Lett. 94,…
Relying on the recently proposed multicanonical algorithm, we present a numerical simulation of the first order phase transition in the 2d 10-state Potts model on lattices up to sizes $100\times100$. It is demonstrated that the new…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
In clean enough samples of the high-$T_c$ oxide materials, the phase transition into the superconducting state occurs along a first order line in the $H$-$T$ plane. This means that a two-phase region occurs in the B-$T$ plane, in which the…
Machine learning algorithms thrive on large data sets of good quality. Here we show that they can also excel in a typical research setting with little data of limited quality, through an interplay of insights coming from machine, and human…
The hard-disk problem, the statics and the dynamics of equal two-dimensional hard spheres in a periodic box, has had a profound influence on statistical and computational physics. Markov-chain Monte Carlo and molecular dynamics were first…
We propose that extended orientational correlations can appear at the surface of supercooled heavy noble liquid metals, due to the same compressive forces that cause reconstruction of their crystal surfaces. Simulations for liquid Au show a…
We study structure and fluid-phase behaviour of a binary mixture of hard spheres (HSs) and hard spherocylinders (HSCs) in isotropic and nematic states using the $NP_nAT$ ensemble Monte Carlo (MC) method in which a normal pressure tensor…
We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here…
We study superfluid--solid zero-temperature transitions in two-dimensional lattice boson/spin models by Worm-Algorithm Monte Carlo simulations. We observe that such transitions are typically first-order with the exception of special…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…