Related papers: Length-gauge optical matrix elements in WIEN2k
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
The topological Weyl semimetals with peculiar band structure exhibit novel nonlinear optical enhancement phenomena even for light at optical wavelengths. While many intriguing nonlinear optical effects were constantly uncovered in type-I…
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,…
In high Tc superconductors the magnetic and electronic properties are determined by the probability that valence electrons virtually jump from site to site in the CuO2 planes, a mechanism opposed by on-site Coulomb repulsion and favored by…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
Photonic integrated circuits currently use platform intrinsic thermo-optic and electro-optic effects to implement dynamic functions such as switching, modulation and other processing. Currently, there is a drive to implement field…
We use a van-der-Waals pickup technique to fabricate different heterostructures containing WSe$_2$(WS$_2$) and graphene. The heterostructures were structured by plasma etching, contacted by one-dimensional edge contacts and a topgate was…
Atomically thin layered van der Waals heterostructures feature exotic and emergent optoelectronic properties. With growing interest in these novel quantum materials, the microscopic understanding of fundamental interfacial coupling…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the…
Engineering two-dimensional material heterostructures by combining the best of different materials in one ultimate unit can offer a plethora of opportunities in condensed matter physics. Here, in the van der Waals heterostructures of the…
Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulae for the exchange integrals in metal oxide compounds in terms of atomic…
Heterostructures formed between two different van der Waals materials enable interactions and functionalities absent in each component. In this work we show that vicinity to an atomically thin WSe$_2$ sheet dramatically impacts the energies…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
Multimode silicon photonics, leveraging mode-division multiplexing technologies, offers significant potential to increase capacity of large-scale multiprocessing systems for on-chip optical interconnects. These technologies have…
We report the magneto-transport properties of a two-dimensional electron gas in a modulation-doped AlGaAs/GaAs heterostructure subjected to a lateral potential with honeycomb geometry. Periodic oscillations of the magneto-resistance and a…
Atomically-thin layers of two-dimensional materials can be assembled in vertical stacks held together by relatively weak van der Waals forces, allowing for coupling between monolayer crystals with incommensurate lattices and arbitrary…
In this paper, we present a collection of results focussing on the transport properties of doped direct-gap inverted-band highly polar III-nitride semiconductors (GaN, AlN, InN) and GaAs in the transient and steady state, calculated by…