相关论文: Core-hole excitations using the projector augmente…

It was recently shown that the energy resolution of Ce-doped LaBr$_3$ scintillator radiation detectors can be crucially improved by co-doping with Sr, Ca, or Ba. Here we outline a mechanism for this enhancement on the basis of electronic…

Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principles. Using the two distinct approaches, we study the O…

We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation…

We present an ab initio study of neutral core and valence electronic excitations in {\alpha}-Al2O3 by solving the Bethe-Salpeter equation (BSE) of many-body perturbation theory within an all-electron framework. Calculated spectra at the Al…

Superconductivity is usually described in the framework of the Bardeen-Cooper-Schrieffer (BCS) wavefunction, which even includes the resonating-valence-bond (RVB) wavefunction proposed for the high-temperature superconductivity in the…

High-intensity, ultrashort, fully coherent X-ray pulses hold great potential for advancing spectroscopic techniques to unprecedented levels. Here, we propose a novel scheme for generating high-brightness and femtosecond-scale soft X-ray…

Many-body electron-hole complexes in a semiconductor are important both from a fundamental physics point of view and for practical device applications. A three-body system of electrons (e) and holes (h) (2e1h, or 1e2h) in a two-band…

We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…

By means of space-group symmetry arguments, we argue that the electronic pairing in iron-based high temperature superconductors shows a structure which is a linear combination of planar s-wave and d-wave symmetry channels, both preserving…

Spatially structured light fields applied to semiconductor quantum dots yield fundamentally different absorption spectra than homogeneous beams. In this paper, we theoretically discuss the resulting spectra for different light beams using a…

Correlation-function expressions are derived for the coherent nonlinear response of molecules to three resonant ultrafast pulses in the x-ray regime. The ability to create two-core-hole states with controlled attosecond timing in…

At Argonne National Laboratory, we are developing hard X-ray (2 to 20 keV) Transition Edge Sensor (TES) arrays for beamline science. The significantly improved energy resolution provided by superconducting detectors compared to…

Improved passivation strategies to address the more complex surface structure of large-diameter nanocrystals are critical to the advancement of infrared photodetectors based on colloidal PbS. In this contribution, the performance of…

We investigate various approximations to the correlation energy of a H$_2$ molecule in the dissociation limit, where the ground state is poorly described by a single Slater determinant. The correlation energies are derived from the density…

We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation of the screened Coulomb interaction in finite field. The…

The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…

The solution of the Bethe-Salpeter equation within the framework of many-body perturbation theory has turned out to be a benchmark for ab-initio calculations of optical properties of semiconductors and insulators. Commonly, however, the…

We propose to increase the superconducting transition temperature Tc of strongly correlated materials by designing heterostructures which exhibit a high pairing energy as a result of magnetic fluctuations. More precisely, applying an…

We compare two opposite ways of performing a 3D reduction of the two-fermion Bethe-Salpeter equation beyond the instantaneous approximation and Salpeter's equation. The more usual method consists in performing an expansion around an…

The purpose of this paper is twofold. The first purpose is to find a fully Poincare invariant solution of the Bethe-Salpeter equation for excited quarkonia, however, the second, in fact, major focus is on the relevance of the space-time…