Related papers: Atomic and molecular complex resonances from real …
We present numerical upscaling techniques for a class of linear second-order self-adjoint elliptic partial differential operators (or their high-resolution finite element discretization). As prototypes for the application of our theory we…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
A new approach is presented for the solution of spectral problems on infinite domains with regular ends, which avoids the need to solve boundary value problems for many trial values of the spectral parameter. We present numerical results…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
Understanding the interaction of intense, femtosecond X-ray pulses with heavy atoms is crucial for gaining insights into the structure and dynamics of matter. One key aspect of nonlinear light-matter interaction was, so far, not studied…
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
A first comprehensive treatment on complex eigenmodes is presented for general lossy traveling-wave electromagnetic structures where the per unit length propagation phase shift ($\beta$) dependent complex eigenfrequencies $\Omega(\beta)$…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schroedinger operator. Whenever it is…
The location of real eigenvalues provides critical insights into the stability and resonance properties of physical systems. This paper presents a hybrid symbolic numeric approach for certified real eigenvalue localization. Our method…
Real-space picture of electron recollision with the parent ion guides our understanding of the highly nonlinear response of atoms and molecules to intense low-frequency laser fields. It is also among several leading contestants for the…
Metallic nano-structures characterised by multiple geometric length scales support low-frequency surface-plasmon modes, which enable strong light localization and field enhancement. We suggest studying such configurations using singular…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Linear clusters made by tightly connecting two or more metallic nanoparticles have new types of surface plasmon resonances as compared to isolated nanoparticles. These new resonances are related to the size of the junction and to the number…
We develop a general-purpose formulation, based on two-dimensional spectral integrals, for computing electromagnetic fields produced by arbitrarily-oriented dipoles in planar-stratified environments, where each layer may exhibit arbitrary…
Next investigations in our program of transition from the He atom to the complex atoms description have been presented. The method of interacting configurations in the complex number representation is under consideration. The spectroscopic…