相关论文: Efficient determination of alloy ground-state stru…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
A numerical evidence for the dependence of the substructure abundance of cluster halos on the orientation coherence of the surrounding tidal fields is presented. Applying the adapted minimal spanning tree (MST) algorithm to the cluster…
Structural prediction for the discovery of novel materials is a long sought after goal of computational physics and materials sciences. The success is rather limited for methods such as the simulated annealing method (SA) that require…
We illustrate how the systematic inclusion of multi-spin correlations of the quantum spin-lattice systems can be efficiently implemented within the framework of the coupled-cluster method by examining the ground-state properties of both the…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
For configurations of point-sets that are pairwise constrained by distance intervals, the EASAL software implements a suite of algorithms that characterize the structure and geometric properties of the configuration space. The algorithms…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
On the grounds of a Feynman-Kac--type formula for Hamiltonian lattice systems we derive analytical expressions for the matrix elements of the evolution operator. These expressions are valid at long times when a central limit theorem…
We introduce a generic method for computing groundstates that is applicable to a wide range of spatially anisotropic 2D many-body quantum systems. By representing the 2D system using a low-energy 1D basis set, we obtain an effective 1D…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
The coupled cluster method (CCM) has previously been applied to study the ground- and excited-state properties of many different types of frustrated and unfrustrated quantum spin systems. A common feature in the application of the CCM is to…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…