Related papers: Wavefunction-Free Approach for Predicting Nonlinea…
We theoretically study the impact of impurities on the photogalvanic effect (PGE) in Weyl semimetals with weakly tilted Weyl cones. Our calculations are based on a two-nodes model with an inversion symmetry breaking offset and we employ a…
We introduce a general mechanism for obtaining Weyl points in a stack of 2D quasicrystals, which can be extended to any stack of aperiodic layers. We do so by driving a topological phase transition with the vertical crystal-momentum as the…
Three-dimensional (3D) topological Weyl semimetals (TWSs) represent a novel state of quantum matter with unusual electronic structures that resemble both a "3D graphene" and a topological insulator by possessing pairs of Weyl points…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Diffusion, a ubiquitous phenomenon in nature, is a consequence of particle number conservation and locality, in systems with sufficient damping. In this paper we consider diffusive processes in the bulk of Weyl semimetals, which are exotic…
Based on irreducible representations (or symmetry eigenvalues) and compatibility relations, a material can be predicted to be a topological/trivial insulator [satisfying compatibility relations] or a topological semimetal [violating…
Berry phase physics is closely related to a number of topological states of matter. Recently discovered topological semimetals are believed to host a nontrivial $\pi$ Berry phase to induce a phase shift of $\pm 1/8$ in the quantum…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Recently discovered Weyl semimetals (WSM) have found special place in topological condensed matter studies for they represent first example of massless Weyl fermions found in condensed matter systems. A WSM shows gapless bulk energy spectra…
TaAs and NbAs are two of the earliest identified Weyl semimetals that possess many intriguing optical properties, such as chirality-dependent optical excitations and giant second harmonic generation (SHG). Linear and nonlinear optics have…
We theoretically study the effect of the Berry curvature on the transport properties of Weyl semimetals in the nonadiabatic process, which results in nonlinear optical responses. In the adiabatic process, the Berry curvature, which involves…
How strong correlations and topology interplay is a topic of great current interest. In this perspective paper, we focus on correlation-driven gapless phases. We take the time-reversal symmetric Weyl semimetal as an example because it is…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
Representation learning for the electronic structure problem is a major challenge of machine learning in computational condensed matter and materials physics. Within quantum mechanical first principles approaches, Kohn-Sham density…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Topological Weyl semimetals (WSMs) have been predicted to be excellent candidates for detecting Berry curvature dipole (BCD) and the related non-linear effects in electronics and optics due to the large Berry curvature concentrated around…
Degeneracy points of parameter-dependent Hermitian matrices play a fundamental role in quantum physics, as illustrated by the concept of Berry phase in quantum dynamics, the Weyl semimetals in condensed-matter physics, and the robust…