相关论文: Efficient determination of alloy ground-state stru…

Correlated systems with hexagonal layered structures have come to fore with renewed interest in Cobaltates, transition-metal dichalcogenides and GdI2. While superconductivity, unusual metal and possible exotic states (prevented from long…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…

We present results on two-particle angular correlations in Cu+Cu and Au+Au collisions at a center of mass energy per nucleon pair of 200 GeV over a broad range of pseudorapidity ($\eta$) and azimuthal angle ($\phi$) as a function of…

We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…

One of the fundamental problems in network analysis is detecting community structure in multi-layer networks, of which each layer represents one type of edge information among the nodes. We propose integrative spectral clustering approaches…

We study the two-dimensional Edwards-Anderson spin-glass model using a parallel tempering Monte Carlo algorithm. The ground-state energy and entropy are calculated for different bond distributions. In particular, the entropy is obtained by…

We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…

A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…

The cluster expansion formalism used in materials science is reconstructed on an axiomatic basis with the aims of clarifying underlying concepts and improving computational procedures, and without using conventional cluster functions.…

We demonstrate a method of creating photonic two-dimensional cluster states that is considerably more efficient than previously proposed approaches. Our method uses only local unitaries and type-I fusion operations. The increased efficiency…

Machine learning potentials (MLPs) have become indispensable for performing accurate large-scale atomistic simulations and predicting crystal structures. This study introduces the development of a polynomial MLP specifically for the ternary…

A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…

We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…

We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…

This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method in the…

The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…

In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…

This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…