Related papers: Accurate construction of transition metal pseudopo…
Dynamics of solitons of the Ablowitz-Ladik model in the presence of a random potential is studied. In absence of the random potential it is an integrable model and the solitons are stable. As a result of the random potential this stability…
One-dimensional model for study of sub--femtosecond experiment with metal surface is put forward. The important features of the system, such as the pseudopotential for electron motion in the metal bulk, abrupt decrease of the normal to the…
In this paper we consider the semi-parametric estimation of extreme quantiles of a right heavy-tail model. We propose a new Log Probability Weighted Moment estimator for extreme quantiles, which is obtained from the estimators of the shape…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the…
Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…
The second Born corrections to the electrical and thermal conductivities are calculated for the dense matter in the liquid metal phase for various elemental compositions of astrophysical importance. Inclusion up to the second Born…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm…
The elastic moduli of vortex crystals in anisotropic superconductors are frequently involved in the investigation of their phase diagram and transport properties. We provide a detailed analysis of the harmonic eigenvalues (normal modes) of…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
The lattice implementation of monopole creation operator proves to have problems related to bulk transitions that can possibly affect the interpretation of its mean value as an order parameter for monopole condensation. Preliminary evidence…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
Based on the recent developed real-space picture of superconductivity, we study the stability of the superconducting vortex lattices in layered superconductors. It is shown that the effective c-axis lattice constant play a significant role…
For ordinary matrix models, the eigenvalue probability density decays rapidly as one goes to infinity, in other words, has "short tails". This ensures that all the multiple trace correlators (multipoint moments) are convergent and…
Superconducting states that break space-group symmetries of the underlying crystal can exhibit nontrivial spatial modulation of the order parameter. Previously, such remarkable states were intimately associated with the breaking of…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
We solve by Dynamical Mean Field Theory a toy-model which has a phase diagram strikingly similar to that of high $T_c$ superconductors: a bell-shaped superconducting region adjacent the Mott insulator and a normal phase that evolves from a…
We compare predictions of the mean-field theory of superconductivity for nearly antiferromagnetic and nearly ferromagnetic metals for cubic and tetragonal lattices. The calculations are based on the parametrization of an effective…
Motivated by a need to characterize transient behaviors in large network systems in terms of relevant signal norms and worst-case input scenarios, we propose a novel approach based on existing theory for matrix pseudospectra. We extend…