Related papers: Cluster coherent potential approximation for elect…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We use the recently developed finite cluster typical medium approach to study the Anderson localization transition in three dimensions. Applying our method to the box and binary alloy disorder distributions, we find a fast convergence with…
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…
The dynamical cluster approximation (DCA) is a systematic extension beyond the single site approximation in dynamical mean field theory (DMFT), to include spatially non-local correlations in quantum many-body simulations of strongly…
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of…
Self-Consistent RPA is rederived in a consistent way with the help of the Coupled Cluster ground state wave function truncated at the two body level. An exact killing operator for this wave function is introduced allowing for a detailed…
We apply the Coherent Potential Approximation (CPA) to an extended Hubbard model to describe disordered superconductors with d-wave pairing. We discuss the pair-breaking effect caused by non-magneticdisorder in presence of Van Hove…
Finding the ground state of Ising spin glasses is notoriously difficult due to disorder and frustration. Often, this challenge is framed as a combinatorial optimization problem, for which a common strategy employs simulated annealing, a…
We study a general clustering setting in which we have $n$ elements to be clustered, and we aim to perform as few queries as possible to an oracle that returns a noisy sample of the weighted similarity between two elements. Our setting…
We apply the conformational space annealing (CSA) method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known…
This paper explores the problem of clustering ensemble, which aims to combine multiple base clusterings to produce better performance than that of the individual one. The existing clustering ensemble methods generally construct a…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
Clustering algorithms are fundamental tools across many fields, with density-based methods offering particular advantages in identifying arbitrarily shaped clusters and handling noise. However, their effectiveness is often limited by the…
Effective medium super-cell approximation method which is introduced for disordered systems is extended to a general case of interacting disordered systems. We found that the dynamical cluster approximation (DCA) and also the non local…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
Coded polynomial aggregation (CPA) in distributed computing systems enables the master to directly recover a weighted aggregation of polynomial computations without individually decoding each term, thereby reducing the number of required…
We study the magnetic Compton profile (MCP) of the disordered Fe$_{0.5}$Ni$_{0.5}$ and of the ordered FeNi alloys and discuss the interplay between structural disorder and electronic correlations. The Coherent Potential Approximation is…