Related papers: Pseudopotentials, an overlooked source and remedy …
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
Redox potentials of electron transfer reactions are of fundamental importance for the performance and description of electrochemical devices. Despite decades of research, accurate computational predictions for the redox potential of even…
We show that, at weak to intermediate coupling, antiferromagnetic fluctuations enhance d-wave pairing correlations until, as one moves closer to half-filling, the antiferromagnetically-induced pseudogap begins to suppress the tendency to…
Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
A theory of a pseudogap phase of high-temperature superconductors where current carriers are translation invariant bipolarons is developed. A temperature T* of a transition from a pseudogap phase to a normal one is calculated. For the…
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
Evidence that the pseudogap (PG) in a near-optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ sample destroys the BCS logarithmic pairing instability [1] raises again the question of the role of the PG in the high-temperature…
We present an experimental review of the nature of the pseudogap in the cuprate superconductors. Evidence from various experimental techniques points to a common phenomenology. The pseudogap is seen in all high temperature superconductors…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Using a scenario of a hybridized mixture of localized bipolarons and conduction electrons, we demonstrate for the latter the simultaneous appearance of a pseudogap and of strong incoherent contributions to their quasi-particle spectrum…
We focus on a recently developed generalized pseudospectral method for accurate, efficient treatment of certain central potentials of interest in various branches in quantum mechanics, usually having singularity. Essentially this allows…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
We use analytic and numerical methods to determine the density of states of a one-dimensional electron gas coupled to a spatially random quasi-static back-scattering potential of long correlation length. Our results provide insight into the…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Extensive research into high temperature superconducting cuprates is now focused upon identifying the relationship between the classic 'pseudogap' phenomenon$^{1,2}$ and the more recently investigated density wave state$^{3-13}$. This state…
In the hole-doped cuprates, the pseudogap refers to a suppression of the density of states at low energies, in the absence of superconducting long-range order. Numerous calculations of the Hubbard model show a pseudogap in the…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…