Related papers: Molecular double core-hole electron spectroscopy f…
Optical control of polyatomic molecules promises new opportunities in precision metrology, fundamental chemistry, quantum information, and many-body science. Contemporary experimental and theoretical efforts have mostly focused on cycling…
We assess the impact of two-particle--two-hole excitations on the semi-inclusive electron scattering process (e,e'p) using a fully relativistic nuclear model calculation that precisely incorporates antisymmetrization. The calculation…
How atoms and electrons in a molecule move during a chemical reaction and how rapidly energy is transferred to or from the surroundings can be studied with flashes of laser light. However, despite prolonged efforts to develop various…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
Modern microscopy techniques are aimed at imaging an individual molecule at atomic resolution. Here we show that low-energy electrons with kinetic energies of 50-250 eV offer a possibility of overcome the problem of radiation damage, and…
Within a joint experimental and theoretical research project, single photoionization of He-like B$^{3+}$ ions was investigated in the energy range from approximately 250 to 1200~eV. With the parent-ion beam in the experiment containing both…
Excitonic spectra are calculated for free-standing, surface passivated InAs quantum dots using atomic pseudopotentials for the single-particle states and screened Coulomb interactions for the two-body terms. We present an analysis of the…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to…
We consider the process of double photoionization (DPI) in a rare gas atom as a two-step process, namely (i) photoionization in an inner shell followed by (ii) the emission of an Auger electron from an outer shell. An angular correlation…
A theoretical study of the polarization entanglement of two photons emitted in the decay of metastable ionic states is performed within the framework of density matrix theory and second-order perturbative approach. Particular attention is…
Recent work applying multidimentional coherent electronic spectroscopy at dilute samples in the gas phase is reviewed. The development of refined phase-cycling approaches with improved sensitivity has opened-up new opportunities to probe…
When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair…
Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…
Molecular ions that are generated by chemical reactions with trapped atomic ions can serve as an accessible testbed for developing molecular quantum technologies. On the other hand, they are also a hindrance to scaling up quantum computers…
Various properties of interlayer excitons in double-layer transition metal dichalcogenides quantum dots are analyzed using a low-energy effective Hamiltonian with Coulomb interaction. We solve the single-particle Hamiltonian with and…
Quantum coherence plays a fundamental role in the study and control of ultrafast dynamics in matter. In the case of photoionization, entanglement of the photoelectron with the ion is a well known source of decoherence when only one of the…
An accurate description of spatial variations in the energy levels of patterned semiconductor substrates on the micron and sub-micron scale as a function of local doping is an important technological challenge for the microelectronics…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
Doping impurity atoms is a strategy commonly used to tune the functionality of materials including catalysts, semiconductors, and quantum emitters. The location of dopants and their interaction with surrounding atoms could significantly…