Related papers: Efficient determination of alloy ground-state stru…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
Spectroscopic properties of low-lying states and cluster structures in $^{12}$C are analyzed in a "beyond mean-field framework" based on global energy density functionals (EDFs). To build symmetry-conserving collective states,…
Based on multiple simulation trajectories, which started from dispersively selected initial conformations, the weighted ensemble dynamics method is designed to robustly and systematically explore the hierarchical structure of complex…
In this work we present a detailed computational study of structural and elastic properties of cubic AlGaInN alloys in the framework of Keating valence force field model, for which we perform accurate parametrization based on state of the…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
A differential cluster variation method (DCVM) is proposed for analysis of spinoidal decomposition in alloys. In this method, lattice symmetry operations in the presence of an infinitesimal composition gradient are utilized to deduce the…
This paper presents a new approach to non-parametric cluster analysis called Adaptive Weights Clustering (AWC). The idea is to identify the clustering structure by checking at different points and for different scales on departure from…
In the presented article we present an algorithm for the computation of ground state spin configurations for the 2d random bond Ising model on planar triangular lattice graphs. Therefore, it is explained how the respective ground state…
Context: Open clusters are ideal laboratories to investigate a variety of astrophysical topics, from the properties of the Galactic disk to stellar evolutionary models. Knowing their metallicity and possibly detailed chemical abundances is…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
For alloy thermodynamics, we obtain unique, physical effective cluster interactions (ECI) from truncated cluster expansions (CE) via subspace-projection from a complete configurational Hilbert space; structures form a (sub)space spanned by…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
We study quantum spin systems in the 1D, 2D square and 3D cubic lattices with nearest-neighbour XY exchange. We use the coupled-cluster method (CCM) to calculate the ground-state energy, the T=0 sublattice magnetisation and the excited…
This document deals with a method for eigenvalue extraction for the analysis of structures with viscoelastic materials. A generalized Maxwell model is used to model linear viscoelasticity. Such kind of model necessitates a state-space…
It is long known that the best single-site coherent potential approximation (CPA) falls short of describing Anderson localization (AL). Here, we study a binary alloy disorder (or equivalently, a spinless Falicov-Kimball (FK)) model and…