相关论文: Simple CVM-based approximations for the configurat…

The cluster variation method (CVM) is a hierarchy of approximate variational techniques for discrete (Ising--like) models in equilibrium statistical mechanics, improving on the mean--field approximation and the Bethe--Peierls approximation,…

The continuous displacement cluster variation method (CDCVM) has introduced local atomic displacements into the theoretical framework of the cluster variation method (CVM) by viewing an atom displaced from a Bravais lattice point as a…

One of the biggest challenges in characterizing 2-D topographies is succinctly communicating the dominant nature of local configurations. In a 2-D grid composed of bistate units, this could be expressed as finding the characteristic…

We introduce a new variational approach to the stationary state of kinetic Ising-like models. The approach is based on the cluster expansion of the entropy term appearing in a functional which is minimized by the system history. We rederive…

We explore the possibility of modifying the multiplicity of the basic cluster in the entropy functional used in the cluster variation method so that truncation errors owing to finite size of the basic cluster may be corrected. The numerical…

We introduce a novel approach, inspired from the theory of renewal processes, to determine the configurational entropy of ensembles of constrained configurations of particles on the one-dimensional lattice. The proposed method can deal with…

Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…

We develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…

A method for calculating the short-range order part of the free energy of order-disorder systems is proposed. The method is based on the apllication of the cumulant expansion to the exact configurational entropy. Second-order correlation…

Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…

The cluster variation method (CVM) is an approximation technique which generalizes the mean field approximation and has been widely applied in the last decades, mainly for finding accurate phase diagrams of Ising-like lattice models. Here…

Enhanced sampling methods typically require predefined collective variables (CVs) that presuppose knowledge of reaction coordinates, restricting the discovery of unanticipated transition mechanisms or intermediates. Here, we show that a…

In a quasi-one-dimensional system the particles remain ordered from left to right allowing the association of a volume element to the particle which on average resides there. Thus the properties of that single particle can give the local…

The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…

Configurational entropy (CE) and configurational complexity (CC) are recently popularized information theoretic measures used to study the stability of solitons. This paper examines their behavior for 2D and 3D lattice Ising Models, where…

The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…

In this work, a cut high-dimensional model representation (cut-HDMR) expansion based on multiple anchors is constructed via the clustering method. Specifically, a set of random input realizations is drawn from the parameter space and…

The virial expansion method is applied within a harmonic approximation to an interacting N-body system of identical fermions. We compute the canonical partition functions for two and three particles to get the two lowest orders in the…

Because of one-valued connection between the configurational entropy and the order parameter it is possible to present the theory of the second order phase transitions in terms of the configurational entropy. It is offered a variant of…

The variational cluster approximation is applied to the calculation of the single particle spectral function of NiO. Trial self energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of…