Related papers: Pseudopotentials, an overlooked source and remedy …
For the latest EPM potentials, please see appendix A in Physical Review B, 59, 15270 (1999)
The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
A reduction of the density of states near the Fermi energy in the normal state (pseudogap) of high-temperature oxide superconductors is examined on the basis of the two-dimensional tight-binding model with effective interactions due to…
The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…
Understanding doped Mott insulators is a fundamental goal in condensed matter physics, with relevance to cuprate superconductors and other quantum materials. The doped Hubbard model minimally describes such systems, and has explicated some…
The first fully relativistic, rigorous QED calculations of the self-energy correction to the fine-structure levels of heavy muonic atoms are reported. We discuss nuclear model and parameter dependence for this contribution as well as…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A central issue on high-Tc superconductivity is the nature of the normal-state gap (pseudogap) in the underdoped regime and its relationship with superconductivity. Despite persistent efforts, theoretical ideas for the pseudogap evolve…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been limitedly applied to small systems due to demanding computation requirements. In this work, we introduce…
The pieces of the hypernuclear strangeness violating potential due to the pseudoscalar meson exchanges are derived using methods which were successfully applied to hyperon nonleptonic decays. The estimates are tested by comparison with…
We study the quantum transition from an antiferromagnet to a superconductor in a model for electron- and hole-doped cuprates by means of a variational cluster perturbation theory approach. In both cases, our results suggest a tendency…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
We calculate the one-electron Green's function of the 2D attractive Hubbard model by coupling the electrons to pair fluctuations. The latter are approximated by homogeneous amplitude fluctuations and phase correlations corresponding to the…
The physical origin of cuprate high-temperature superconductor pseudogaps remains debatable. We point out that the indication of such excitation is hidden in the usual expression for the quasiparticle energy. It can be realized on a…
Randomness is both a useful way to model natural systems and a useful tool for engineered systems, e.g. in computation, communication and control. Fully random transformations require exponential time for either classical or quantum…
In this study a computational method of the multi-reference VCA(virtual crystal approximation) pseudo-potential generation is presented. This is an extension of that proposed Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(2000)], the scheme…
Higgs decays to gauge boson pairs are a crucial ingredient in the study of Higgs properties, with the decay $H\rightarrow\gamma\gamma$ being particularly sensitive to new physics effects. Assuming all potential new physics occurs at…