Related papers: An exciting approach to theoretical spectroscopy
Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…
We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and…
X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation as it allows to trace atomic and molecular energy levels in course of various physical and chemical…
Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it remains blind to those dynamic states above the Fermi level…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
Recent experiments have revealed the tantalizing possibility of fabricating lattice electronic systems strongly coupled to quantum fluctuations of electromagnetic fields, e.g., by means of geometry confinement from a cavity or artificial…