Related papers: Total-energy-based structure prediction for d(AlNi…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
We propose a novel quantum Monte Carlo method in configuration space, which stochastically samples the contribution from a large secondary space to the effective Hamiltonian in the energy dependent partitioning of L\"owdin. The method…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
A tile Hamiltonian (TH) replaces the actual atomic interactions in a quasicrystal with effective interactions between and within tiles. We studied Al-Co-Cu decagonal quasicrystals described as decorated Hexagon-Boat-Star (HBS) tiles using…
We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants. These approximant structures imply a deterministic decoration of tiles by atoms that can be extended quasiperiodically. Experimentally observed structural…
Due to their aperiodic nature, quasicrystals are one of the least understood phases in statistical physics. One significant complication they present in comparison to their periodic counterparts is the fact that any quasicrystal can be…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
We consider a model decagonal quasicrystal of composition Al$_{80.1}$Co$_{19.9}$ -- closely related to actual structures, and using realistic pair potentials -- on a quasilattice of candidate sites. Its ground state, according to…
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of…
Mechanisms that stabilize quasicrystals are much discussed but not finally resolved. We confirm the random tiling hypothesis and its predictions in a fully atomistic decagonal quasicrystal model by calculating the free energy and the phason…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
The detailed atomic structure of quasicrystals has been an open question for decades. Here, we present a quasilattice-conserved optimization method (quasiOPT), with particular quasiperiodic boundary conditions. As the atomic coordinates…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…