Related papers: An Improved CVM Entropy Functional for BCC Alloys
Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of the total entropy of the system. This is valid across truly…
By decomposing the CMB temperature fluctuations \emph{squared} into spherical harmonics, we can define the \emph{CMB power multipoles} as the fundamental observables to quantify any generic modulations in the CMB. This allows for simple…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
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…
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…
The efficiency of Monte Carlo samplers is dictated not only by energetic effects, such as large barriers, but also by entropic effects that are due to the sheer volume that is sampled. The latter effects appear in the form of an entropic…
We study the thermodynamics of the two-dimensional Hubbard model within the dynamical cluster approximation. We use continuous time quantum Monte Carlo as a cluster solver to avoid the systematic error which complicates the calculation of…
The cactus approximation in the cluster variation method is applied to the spin ice system with nearest neighbor ferromagnetic coupling. The temperature dependences of the entropy and the specific heat show qualitatively good agreement with…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
To quantify the complexity of a system, entropy-based methods have received considerable critical attentions in real-world data analysis. Among numerous entropy algorithms, amplitude-based formulas, represented by Sample Entropy, suffer…
We propose an extension of the nonequilibrium invaded cluster (IC) algorithm, which reestablishes a correct scaling of fluctuations at criticality and also self-adjusts to the critical temperature. We show that by introducing a single…
We examine in detail the causes of the structural transitions that occur for those small Lennard-Jones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct…
We analyze the computational aspects of detecting topological order in a quantum many-body system. We contrast the widely used topological entanglement entropy with a recently introduced operational definition for topological order based on…
The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
The Quantum Monte Carlo method for spin 1/2 fermions at finite temperature is formulated for dilute systems with an s-wave interaction. The motivation and the formalism are discussed along with descriptions of the algorithm and various…
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…