Related papers: The Wannier Function Software Ecosystem for Materi…
Position scaling-eigenfunctions are generated by transforming compactly supported orthonormal scaling functions and utilized for faster alternatives to maximally localized Wannier functions (MLWFs). The position scaling-eigenfunctions are…
Hyperuniform particle arrangements are characterized by a local number variance that grows more slowly than the volume of the observation window. We generalize this concept to describe particle systems in which particles carry weights:…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
We develop a method based on tensor networks to create localized single particle excitations on top of strongly-correlated quantum spin chains. In analogy to the problem of creating localized Wannier modes, this is achieved by optimizing…
Quantum sensing encompasses highly promising techniques with diverse applications including noise-reduced imaging, super-resolution microscopy as well as imaging and spectroscopy in challenging spectral ranges. These detection schemes use…
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
A rigorous microscopic theory for the description of quantum-transport phenomena in systems with open boundaries is proposed. We shall show that the application of the conventional Wigner-function formalism to this problem leads to…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
Recent advances in quantum technologies have enabled quantum simulation of gauge theories -- some of the most fundamental frameworks of nature -- in regimes far from equilibrium, where classical computation is severely limited. These…
The analysis of Fourier-transformed scanning-tunneling-microscopy (STM) images with subatomic resolution is a common tool for studying properties of quasiparticle excitations in strongly correlated materials. While Fourier amplitudes are…
We develop the semiconductor Wannier equations (SWEs), a real-time, real-space formulation of ultrafast light-matter dynamics in crystals, by deriving the equations of motion for the electronic reduced density matrix in a localized Wannier…
Simulators based on neural networks offer a path to orders-of-magnitude faster electromagnetic wave simulations. Existing models, however, only address narrowly tailored classes of problems and only scale to systems of a few dozen degrees…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Experimental science is enabled by the combination of synthesis, imaging, and functional characterization. Synthesis of a new material is typically followed by a set of characterization methods aiming to provide feedback for optimization or…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…