Related papers: Total-energy-based structure prediction for d(AlNi…
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The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
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Homogeneous nucleation processes are important for understanding solidification and the resulting microstructure of materials. Simulating this process requires accurately describing the interactions between atoms, hich is further…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
The occurrence of stable decagonal quasicrystalline phase in Al-Co-Ni and Al-Cu-Co alloys through conventional solidification is well established. Earlier, we have studied the effect of Cu substitution in place of Co in the Al70 Co15Ni15…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
We report the results of a theoretical study of quasielastic electron and neutrino interactions with carbon. Our approach takes into account the effects of final-state interactions between the struck nucleon and the residual nucleus,…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…
We investigate nuclear matter on a cubic lattice. An exact thermal formalism is applied to nucleons with a Hamiltonian that accommodates on-site and next-neighbor parts of the central, spin- and isospin-exchange interactions. We describe…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
In the window approach to quasicrystals, the atomic position space E_parallel is embedded into a space E^n = E_parallel + E_perp. Windows are attached to points of a lattice Lambda \in E^n. For standard 5fold and icosahedral tiling models,…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…