Related papers: Efficient determination of alloy ground-state stru…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We study experimentally what is arguably the simplest yet non-trivial colloidal system: two-dimensional clusters of 6 spherical particles bound by depletion interactions. These clusters have multiple, degenerate ground states whose…
A recently developed lattice method for large numbers of strongly interacting nonrelativistic fermions exhibits a heavy tail in the distributions of correlators for large Euclidean time {\tau} and large number of fermions N, which only…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-perturbative (qUCC) commutator-based formulations are applied…
We present a new method to study the ground state of quantum spin systems using the Monte Carlo techniques together with restructured intermediate states which we proposed previously. Our basic idea is to obtain coefficients in the…
First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…
We present a simple method for the construction of exact ground states of generalized Hubbard models in arbitrary dimensions. This method is used to derive rigorous criteria for the stability of various ground state types, like the…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…
We provide an explicit combinatorial expansion for the ground state energy of the massless spin-Boson model as a power series in the coupling parameter. Our method uses the technique of cluster expansion in constructive quantum field theory…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
We introduce a variational method for the approximation of ground states of strongly interacting spin systems in arbitrary geometries and spatial dimensions. The approach is based on weighted graph states and superpositions thereof. These…
We describe the topological cluster classification (TCC) algorithm. The TCC detects local structures with bond topologies similar to isolated clusters which minimise the potential energy for a number of monatomic and binary simple liquids…
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…
The earlier-described cluster methods are used to generalize the Ginzburg-Landau gradient expansion for the free energy of an inhomogeneous alloy to the case of not small values of order parameters and variations of composition. The results…
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
A global search for possible LiF cluster structures is performed, up to (LiF)8. The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to…
In this article, new results are presented for the zero-temperature ground-state properties of the spin-half transverse Ising model on various lattices using three different approximate techniques. These are, respectively, the coupled…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…