Related papers: Computing ternary liquid phase diagrams: Fe-Cu-Ni
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
We use two available methods, the Duhem-Gibbs relation and the entropy formula in terms of particle phase space distributions, to calculate the entropy in a quark combination model. The entropy of the system extracted from the Duhem-Gibbs…
Preparing Gibbs states, which describe systems in equilibrium at finite temperature, is of great importance, particularly at low temperatures. In this work, we propose a new method -- TEPID-ADAPT -- that prepares the thermal Gibbs state of…
We investigate the theory of thermodynamic formalism from the perspective of computable analysis, with a special focus on the computability of equilibrium states. Specifically, we develop two complementary general approaches to verify the…
We present the non-perturbative computation of the entropy density in QCD for temperatures ranging from 3 GeV up to the electro-weak scale, using $N_f=3$ flavours of massless O$(a)$-improved Wilson fermions. We adopt a new strategy designed…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Five-dimensional $SU(3)$ gauge-Higgs unification models are studied at finite temperature in the warped extra dimension $S^1/\mathbb{Z}_2$. In order to investigate the phase structure, we developed a technique to compute the one-loop…
The Helmholtz free-energy W is calculated as a function of separation distance for two molecules in a fluid, A and B, whose mutual interaction is described by a spherically symmetric potential. For the equilibrium A + B = AB occurring in a…
In the quest for quantum spin liquids in three spatial dimensions (3D), we study the half-filled Hubbard model on the simple cubic lattice with hopping processes up to third neighbors. Employing the variational cluster approach (VCA), we…
The chiral phase transition at finite temperature T and/or chemical potential $\mu$ is studied using the QCD-like theory with a variational approach. The ``QCD-like theory'' means the improved ladder approximation with an infrared cutoff in…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
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…
This paper presents computer simulations of Cu$_x$Zr$_{100-x}$ $(x=36,50,64)$ in the liquid and glass phases. The simulations are based on the effective-medium theory (EMT) potentials. We find good invariance of both structure and dynamics…
We present a highly parallelisable scheme for treating functional Renormalisation Group equations which incorporates a quasi-particle-based feedback on the flow and provides direct access to real-frequency self-energy data. This allows to…
We present a numerical scheme for immiscible two-phase flows with one compressible and one incompressible phase. Special emphasis lies in the discussion of the coupling strategy for compressible and incompressible Euler equations to…
We establish the phase diagram of the Hubbard model on a cubic lattice for a wide range of temperatures, dopings and interaction strengths, considering both commensurate and incommensurate magnetic orders. We use the dynamical mean-field…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…