76 citations · 410 across the 17 of their papers we have counts for
17 papers
Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Fanchen Meng, Benedikt Maurer, Fabian Peschel +7
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulate…
Discovery of Atomic Clock-Like Spin Defects in Simple Oxides from First Principles
Joel Davidsson, Mykyta Onizhuk, Christian Vorwerk +1
Virtually noiseless due to the scarcity of spinful nuclei in the lattice, simple oxides hold promise as hosts of solid-state spin qubits. However, no suitable spin defect has yet b…
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
Matthew R. Carbone, Fanchen Meng, Christian Vorwerk +7
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematical…
All-electron many-body approach to resonant inelastic x-ray scattering
Christian Vorwerk, Francesco Sottile, Claudia Draxl
We present a formalism for the resonant inelastic x-ray scattering (RIXS) cross section. The resulting compact expression in terms of polarizability matrix elements, particularly l…
Green's function formulation of quantum defect embedding theory
Nan Sheng, Christian Vorwerk, Marco Govoni +1
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the approximation. We…
Rashba and Dresselhaus effects in 2D Pb-I-based perovskites
Benedikt Maurer, Christian Vorwerk, Claudia Draxl
Bulk hybride halide perovskites are governed by significant Rashba and Dresselhaus splitting. This indicates that such effects will not only affect their optoelectronic properties…
Five-second coherence of a single spin with single-shot readout in silicon carbide
Christopher P. Anderson, Elena O. Glen, Cyrus Zeledon +11
An outstanding hurdle for defect spin qubits in silicon carbide (SiC) is single-shot readout - a deterministic measurement of the quantum state. Here, we demonstrate single-shot re…
Quantum Embedding Theories to Simulate Condensed Systems on Quantum Computers
Christian Vorwerk, Nan Sheng, Marco Govoni +2
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable a…
Theoretical description of optical and X-ray absorption spectra of MgO including many-body effects
Vijaya Begum, Markus E. Gruner, Christian Vorwerk +2
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our com…
Influence of Polymorphism on the Electronic Structure of GaO
Jack E. N. Swallow, Christian Vorwerk, Piero Mazzolini +21
The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. GaO has emerged as an altern…
Excitation Pathways in Resonant Inelastic X-Ray Scattering of Solids
Christian Vorwerk, Francesco Sottile, Claudia Draxl
We present a novel derivation of resonant inelastic x-ray scattering (RIXS) which yields an expression for the RIXS cross section in terms of emission pathways between intermediate…
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem
Carolin Penke, Andreas Marek, Christian Vorwerk +2
We present a high-performance solver for dense skew-symmetric matrix eigenvalue problems. Our work is motivated by applications in computational quantum physics, where one solution…
Fast optical absorption spectra calculations for periodic solid state systems
F. Henneke, L. Lin, C. Vorwerk +3
We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state…
Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the code
Christian Vorwerk, Benjamin Aurich, Caterina Cocchi +1
The Bethe-Salpeter equation for the electron-hole correlation function is the state-of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this eq…
Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites
Christian Vorwerk, Claudia Hartmann, Caterina Cocchi +7
In a combined theoretical and experimental work, we investigate X-ray Absorption Near-Edge Structure (XANES) spectroscopy of the I and the Pb edges of the methylammoniu…
Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles
Christian Vorwerk, Caterina Cocchi, Claudia Draxl
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of…
LayerOptics: Microscopic modeling of optical coefficients in layered materials
Christian Vorwerk, Caterina Cocchi, Claudia Draxl
Theoretical spectroscopy is a powerful tool to describe and predict optical properties of materials. While nowadays routinely performed, first-principles calculations only provide…