Related papers: Modeling core-hole screening in jellium clusters u…
To derive the properties of the dense cores in the galactic star-forming complex NGC6357 and to investigate the effects of an intense far-UV radiation field on their properties, we mapped the region at 450 and 850 micron, and in the CO(3-2)…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
The electromagnetic calorimeter for the new muon (g-2) experiment at Fermilab will consist of arrays of PbF2 Cherenkov crystals read out by large-area silicon photo-multiplier (SiPM) sensors. We report here on measurements and simulations…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital…
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…
Structures of $p$- and $sd$-shell nuclei are studied with the deformed-basis antisymmetrized molecular dynamics method using the Gogny D1S and Skyrme SLy7 forces as effective interactions. By the energy variation with a constraint, energy…
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…
While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially during synthesis methods involving physical approaches. In this…
The dynamics following the photoexcitation of Na and Li atoms located on the surface of helium nanodroplets has been investigated in a joint experimental and theoretical study. Photoelectron spectroscopy has revealed that excitation of the…
We study thermodynamic properties of spatially separated electron-hole plasma in double-layered systems using Green function formalism. The screening of the Coulomb interaction is considered in the framework of Thomas-Fermi approximation,…
Whilst X-rays and Sunyaev-Zel'dovich observations allow to study the properties of the intra-cluster medium (ICM) of galaxy clusters, their gravitational potential may be constrained using strong gravitational lensing. Although being…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
We present a semi-analytical theoretical kp-study of the energy structure and optical transitions in spherical core-shell InP/ZnSe nanocrystals. We use the eight-band Kane model and the six-band Luttinger Hamiltonian in the spherical…
The nuclear $\alpha$ decay of heavy nuclei is investigated based on the nuclear energy density functional, which leads to the $\alpha$ potential inside the parent nucleus in terms of the proton and neutron density profiles of the daughter…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced…
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…