Related papers: Pseudopotentials for correlated electron systems
We study cuprates within Dynamical Cluster Approximation and find the pseudogap displays an isotope effect of the same sign as observed experimentally. Notwithstanding the non-phononic origin of the pseudogap the interplay between…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…
The form factors of the light pseudoscalar mesons are investigated in a dispersive formalism based on hadronic unitarity, analyticity and the OPE expansion of the QCD Green functions. We propose generalizations of the original mathematical…
Using cluster perturbation theory, it is shown that the spectral weight and pseudogap observed at the Fermi energy in recent Angle Resolved Photoemission Spectroscopy (ARPES) of both electron and hole-doped high-temperature superconductors…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
A Hartree-Fock and Hartree-Fock-Bogoliubov study of a few body system of spatially separated charge carriers was carried out. Using these variational states, we compute an approximation to the correlation energy of a finite system of…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
A linearly coupled chain of spin-polarized quantum dots is investigated under the condition that the number of electrons is equal to or less than the number of the dots. The chemical potential of the system, $\mu_{N}=E(N)-E(N-1)$,…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
Anisotropic pseudopotential relevant to collisions of two particles polarized by external field is rigorously derived and its properties are investigated. Such low-energy pseudopotential may be useful in describing collective properties of…
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very…
The pseudogap stands out in the phase diagram of the cuprate high-temperature superconductors because its origin and relationship to superconductivity remain elusive. The origin of the pseudogap has been debated, with competing hypotheses…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…
We demonstrate how to identify which physical processes dominate the low-energy spectral functions of correlated electron systems. We obtain an unambiguous classification through an analysis of the equation of motion for the electron…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
The low-energy quasiparticle excitations in hole- and electron-type cuprate superconductors are investigated via both experimental and theoretical means. It is found that the doping and momentum dependence of the empirical low-energy…
The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a…