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Multi-Weyl semimetals are new types of Weyl semimetals which have anisotropic non-linear energy dispersion and a topological charge larger than one, thus exhibiting a unique quantum response. Using a unified lattice model, we calculate the…
Metallic transition metal dichalcogenides like tantalum diselenide (TaSe$_{2}$) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is…
Theory of light absorption and circular photocurrent in Weyl semimetals is developed for arbitrary large light intensities with account for both elastic and inelastic relaxation processes of Weyl fermions. The direct optical transition rate…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
The ordinary Hall effect refers to generation of a transverse voltage upon exertion of an electric field in the presence of an out-of-plane magnetic field. While a linear Hall effect is commonly observed in systems with breaking…
In time-reversal symmetry-broken Weyl semimetals, Weyl points act as monopoles and antimonopoles of the Berry curvature, with a monopole-antimonopole pair producing a net zero Berry flux. The two-dimensional (2D) planes that separate a…
Weyl semimetals (WSMs) have unusual optical response originated from unique topological properties of their bulk and surface electron states. Their third-order optical nonlinearity is expected to be very strong, especially at long…
Recent discovery of both gapped and gapless topological phases in weakly correlated electron systems has introduced various relativistic particles and a number of exotic phenomena in condensed matter physics. The Weyl fermion is a prominent…
Many topologically non-trivial systems have been recently realized using electromagnetic, acoustic, and other classical wave-based platforms. As the simplest class of three-dimensional topological systems, Weyl semimetals have attracted…
We study a new class of topological charge density wave states exhibiting monopole harmonic symmetries. The density-wave ordering is equivalent to pairing in the particle-hole channel due to Fermi surface nesting under interactions. When…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
Virtual massless particles in quantum loops lead to nonlocal effects which can have interesting consequences, for example, for primordial magnetogenesis in cosmology or for computing finite $N$ corrections in holography. We describe how the…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
Weyl degeneracies in spectra of magnetoplasma waves enable nonreciprocal energy flow and topologically protected modes, yet conventional materials require impractical magnetic fields to operate. Developing an effective Hamiltonian framework…
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory…
Quantum materials governed by emergent topological fermions have become a cornerstone of physics. Dirac fermions in graphene form the basis for moir\'e quantum matter, and Dirac fermions in magnetic topological insulators enabled the…
The discovery of topological quantum materials represents a striking innovation in modern condensed matter physics with remarkable fundamental and technological implications. Their classification has been recently extended to topological…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Optical control of structural and electronic properties of Weyl semimetals allows development of switchable and dissipationless topological devices at the ultrafast scale. An unexpected orbitial-selective photoexcitation in type-II Weyl…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…