Related papers: Accurate construction of transition metal pseudopo…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Pioneering studies in transition metal dichalcogenides have demonstrated convincingly the co-existence of multiple angular momentum degrees of freedom -- of spin (1/2 $s_z = \pm 1/2$), valley ($\tau = K, K'$ or $\pm 1$), and atomic orbital…
The repercussions of an inaccurate account of electronic states near the Fermi level EF by hybrid functionals in predicting several important metallic properties are investigated. The diffculties in- clude a vanishing or severely suppressed…
We assess the predictive power of alchemical perturbations for estimating fundamental properties in ionic crystals. Using density functional theory we have calculated formation energies, lattice constants, and bulk moduli for all sixteen…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
Variational quantum Monte Carlo calculations are reported for the bulk GaAs semiconductor in order to present values for the ground-state energy, the lattice constant, the bulk modulus, and some derived properties. The statistical accuracy…
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…
We study ground-state properties of the two-dimensional Hubbard model at half filling by improving variational Monte Carlo method and by implementing quantum-number projection and multi-variable optimization. The improved variational wave…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We introduce the pseudohole and heavy-pseudoparticle operator algebra that generates all Hubbard-chain eigenstates from a single reference vacuum. In addition to the pseudoholes already introduced for the description of the low-energy…
The hyperbolic tangent function is usually used as a reliable approximation of the equilibrium density distributions of a system with phase transitions. However, analyzing the accuracies of the numerical derivatives, we find that its…
A new approach utilising the concept of ionic charge theory has been used to explain the inherent properties such as lattice thermal conductivity and bulk modulus of 3,5 and 2,6 semiconductors. The lattice thermal conductivity of these…
To clarify the origin of the pseudogap and strange metal states as well as their mutual relationship in cuprate superconductors, a comprehensive study on the spectral function, Fermi surface, resistivity and dynamical spin susceptivity of…
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We derive the partial differential equation (PDE) to which the pseudo-potential lattice Boltzmann method (P-LBM) converges under diffusive scaling, providing a rigorous basis for its consistency analysis. By establishing a direct link…
We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional…
Covalent molecules are characterized by directed bonds, which provide stability-of-form to the molecules relative atomic positions. In contrast, bulk metals are characterized by delocalized bonds, where a large number of resonance…
In standard treatments of electron transport, momentum relaxation in a perfect, defect-free crystal is linked with phonon creation or annihilation. In this work, we reconsider this problem for a finite, isolated crystal, retaining the…
We investigate the effects of stealthy hyperuniform bond distributions on the electronic and magnetic properties of the Hubbard model on the honeycomb lattice. Hyperuniform structures, distinct from random and quasiperiodic ones, have…