Related papers: Better Band Gaps with Asymptotically Corrected Loc…
In order to carefully address the interplay between substitutional disorder and spin-orbit-coupling in IV-VI alloys, we propose a novel theoretical approach that integrates the reliability of plane-wave based density-functional theory…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
We propose a semi-classical approach based on the Vlasov equation to describe the time-dependent electronic dynamics in a bulk simple metal under an ultrashort intense laser pulse. We include in the effective potential not only the ionic…
We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and…
Aiming at the investigation of above-threshold ionization in super-strong laser fields with highly charged ions, we develop a Coulomb-corrected strong field approximation (SFA). The influence of the Coulomb potential of the atomic core on…
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…
In the present paper, the method for describing inhomogeneous states with local translational symmetry is proposed, based on the symmetry-dependent interaction between the order parameter (OP) and compensating field in the phenomenological…
Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
The electronic structures of the actinide elements U, Np, Pu, Am, Cm and Bk are investigated within the self-interaction corrected local spin density approximation. This method allows to describe a dual character of the 5f electrons, some…
Leading-order electromagnetic loop corrections to the one-pion-exchange potential are computed within the framework of chiral perturbation theory. These corrections generate an effective nucleon-nucleon potential, $V_{\pi \gamma}$, which…
Lorentz symmetry violation (LV) was recently proposed to be testable with a new method, in which the effect of the violation is described as a certain local interaction [R. Shaniv, et al, PRL 120, 103202 (2018)]. We revisit this LV effect…
We present a theoretical study of diluted magnetic semiconductors that includes spin-orbit coupling within a realistic host band structure and treats explicitly the effects of disorder due to randomly substituted Mn ions. While spin-orbit…
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but…
An exploration of the dynamically generated $\Lambda$ and $\Sigma$ resonances has been made in the vector meson-baryon (VB) systems coupled to pseudoscalar meson-baryon (PB) channels. The VB interactions are obtained from the Lagrangians…
Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training…
We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…