Related papers: Structure properties of even-even actinides
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
Argon energies of J=1 odd and J=2 even states, oscillator strengths of the two lowest J=1 odd states, and line strengths for transitions between J=1 odd and J=2 even excited states are calculated with the CI+MBPT method. The results are in…
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…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Semi-entwining structures are proposed as concepts simpler than entwining structures, yet they are shown to have interesting applications in constructing intertwining operators and braided algebras, lifting functors, finding solutions for…
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…
The structural properties of fluids whose molecules interact via potentials with a hard core plus two piece-wise constant sections of different widths and heights are presented. These follow from the more general development previously…
Selfconsistent Hartree-Fock-Bogoliubov (HFB) calculations have been performed with the Gogny force for nuclei along several constant Z and constant N chains, with the purpose of extracting the macroscopic part of the binding energy using…
Electronic and lattice properties of MgB{$_2$} under uniaxial and hydrostatic compression are calculated. Lattice properties are optimized automatically by using the first-principles molecular dynamics (FPMD) method. Features of the…
Knotted and tangled structures frequently appear in physical fields, but so do mechanisms for untying them. To understand how this untying works, we simulate the behavior of 1,458 superfluid vortex knots of varying complexity and scale in…
Solid-liquid equilibria for the binary systems of acetophenone and {N-methylformamide, or N,Ndimethylformamide, or N,N-dimethylacetamide, or N-methyl-2-pyrrolidone} were determined by the cloudpoint and DSC techniques. For the same systems,…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Based on ideas introduced in a previous preprint cond-mat/9701206 we propose an exactly solvable model of bosons interacting amongst themselves via a Van-der Waal-like repulsive interaction, and compute both the filling fraction and the…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
One of the methods to obtain Frobenius manifold structures is via DGBV (differential Gerstenhaber-Batalin-Vilkovisky) algebra construction. An important problem is how to identify Frobenius manifold structures constructed from two different…
Nowadays, the Gogny force is a referent in the theoretical description of nuclear structure phenomena. Its phenomenological character manifests in a simple analytical form that allows for implementations of techniques both at the mean field…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…