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Recent breakthrough in search for the analogs of fundamental particles in condensed matter systems lead to experimental realizations of 3D Dirac and Weyl semimetals. Weyl state can be hosted either by non-centrosymmetric or magnetic…
Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…
Weyl semimetal may be thought of as a gapless topological phase protected by the chiral anomaly, where the symmetries involved in the anomaly are the $U(1)$ charge conservation and the crystal translational symmetry. The absence of a band…
Weyl semimetals are gapless three-dimensional (3D) phases whose bandstructures contain Weyl point (WP) degeneracies. WPs carry topological charge and can only be eliminated by mutual annihilation, a process that generates the various…
We study the second-order nonlinear optical response of a Weyl semimetal (WSM), i.e. a three-dimensional metal with linear band touchings acting as point-like sources of Berry curvature in momentum space, termed "Weyl-Berry monopoles". We…
We demonstrate that in Weyl semimetals, the momentum-space helical spin texture can couple to the chirality of the Weyl node to generate a frequency-independent magnetization in response to circularly polarized light through the inverse…
Topological band theory has revolutionized our understanding of electronic structure of materials, in particular, a novel state - Weyl semimetal - has been predicted for systems with strong spin-orbit coupling (SOC). Here, a new class of…
We present an analytical low-energy theory of piezoelectric electron-phonon interactions in undoped Weyl semimetals, taking into account also Coulomb interactions. We show that piezoelectric interactions generate a long-range attractive…
We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density functional theory (DFT) framework. In particular, we…
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…
The subject of topological materials has attracted immense attention in condensed-matter physics, because they host new quantum states of matter containing Dirac, Majorana, or Weyl fermions. Although Majorana fermions can only exist on the…
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…
Weyl semimetals (WSMs) are characterized by topologically stable pairs of nodal points in the band structure, that typically originate from splitting a degenerate Dirac point by breaking symmetries such as time reversal or inversion…
The propagation of light in Weyl semimetal films is analyzed. The magnetic family of these materials is known by anomalous Hall effect, which, being enhanced by the large Berry curvature, allows one to create strong gyrotropic and…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
Weyl semimetals are three-dimensional, topologically protected, gapless phases which show exotic phenomena such as Fermi arc surface states or negative magnetoresistance. It is an open question whether interparticle interactions can turn…
The exploration of topological phase transition (TPT) mechanisms constitutes a central theme in quantum materials research. Conventionally, transitions between Weyl semimetals (WSMs) and other topological states rely on the breaking of…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
As a fascinating topological phase of matter, Weyl semimetals host chiral fermions with distinct chiralities and spin textures. Optical excitations involving those chiral fermions can induce exotic carrier responses, and in turn lead to…
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…