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Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
So far, the circular photogalvanic effect (CPGE) is the only possible quantized signal in Weyl semimetals. With inversion and mirror symmetries broken, Weyl and multifold fermions in band structures with opposite chiralities can stay at…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Currently, there is a flurry of research interest on materials with an unconventional electronic structure, and we have already seen significant progress in their understanding and engineering towards real-life applications. The interest…
Weyl semimetals (WSM) have been discovered in time-reversal symmetric materials, featuring monopoles of Berry's curvature in momentum space. WSM have been distinguished between Type-I and II where the velocity tilting of the cone in the…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The chiral photocurrent or circular photogalvanic effect (CPGE) is a photocurrent that depends on the sense of circular polarization. In a disorder-free, noninteracting chiral Weyl semimetal, the magnitude of the effect is approximately…
The discovery of Weyl semimetals represents a significant advance in topological band theory. They paradigmatically enlarged the classification of topological materials to gapless systems while simultaneously providing experimental evidence…
The Dynamical-gap formation in Weyl semimetals modulated by intense elliptically polarized light is addressed through the solution of the time-dependent Schr\"odinger equation for the Weyl Hamiltonian via the Floquet theorem. The…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
The ternary van der Waals material NbIrTe$_4$ is a Type-II Weyl semimetal. We use a tunable circularly polarized mid-infrared laser to investigate the existence of band-to-band excitations using transient reflectivity in an exfoliated…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
Precise probe and control of various quantum degrees of freedom in novel quantum matter are central to understanding fundamental quantum physics and hold promise for innovative routes to encode and process information. Chirality is one such…
Transport measurements are a powerful way to probe the electronic structure of quantum materials, but the information they contain is often convoluted. Yet, in particular for simple low-energy fermiologies, and by combining linear and…
We formulate a bulk spectroscopic method for direct measurement of the topological invariant of nondegenerate band crossings in Weyl semimetals. We demonstrate how polarization-resolved resonant x-ray scattering captures the winding of the…
Topological semimetals are gapless states of matter which have robust and unique electromagnetic responses and surface states. In this paper, we consider semimetals which have point like Fermi surfaces in various spatial dimensions…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Tuning and stabilising topological states, such as Weyl semimetals, Dirac semimetals, or topological insulators, is emerging as one of the major topics in materials science. Periodic driving of many-body systems offers a platform to design…