Related papers: Wavefunction-Free Approach for Predicting Nonlinea…
The ability to optically engineer the Dirac band and electrically control the Fermi level in two-dimensional (2D) Dirac systems, such as graphene, has significantly advanced quantum technologies. However, similar tunability has remained…
Time-resolved dynamics in charge-density-wave materials have revealed interesting out-of-equilibrium electronic responses. However these are typically only performed in a single material possessing a CDW. As such, it is challenging to…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Higher-order Weyl semimetals are a family of recently predicted topological phases simultaneously showcasing unconventional properties derived from Weyl points, such as chiral anomaly, and multidimensional topological phenomena originating…
Nontrivial topology in condensed matter systems enriches quantum states of matter, to go beyond either the classification into metals and insulators in terms of conventional band theory or that of symmetry broken phases by Landau's order…
Characterized by the absence of inversion symmetry, non-centrosymmetric materials are of great interest because they exhibit ferroelectricity, second harmonic generation, emergent Weyl fermions, and other fascinating phenomena. It is…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…
In this work, we propose a geometric nonlinear current response induced by magnetic resonance in magnetic Weyl semimetals. This phenomenon is in analog to the quantized circular photogalvanic effect previously proposed for Weyl semimetal…
Photocurrent acts as one of measurable responses of material to light, which has proved itself to be crucial for sensing and energy harvesting. Topological semimetals with gapless energy dispersion and abundant topological surface and bulk…
Quantum materials hosting Weyl fermions have opened a new era of research in condensed matter physics. First proposed in 1929 in particle physics, Weyl fermions have yet to be observed as elementary particles. In 2015, Weyl fermions were…
We study the electromagnetic properties of Weyl semimetals with strong interactions. Focusing on a single Weyl cone in the band structure, we induce strong interactions by coupling the Weyl fermion with a tunable coupling constant $g_f$ to…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
Quantum topological materials, exemplified by topological insulators, three-dimensional Dirac semimetals and Weyl semimetals, have attracted much attention recently because of their unique electronic structure and physical properties. Very…
Weyl and Dirac semimetals are three dimensional phases of matter with gapless electronic excitations that are protected by topology and symmetry. As three dimensional analogs of graphene, they have generated much recent interest. Deep…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…