Orbital-free molecular dynamics is used to perform calculations for aluminum in the warm dense matter regime. The dynamic structure factor obtained from the orbital-free calculations are compared with the dynamic structure factor obtained from pseudo-atom molecular dynamics calculations. These comparisons are made at 5, 20, and 50 eV for wavenumbers that span the single particle, generalized hy...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

The NICSzz-scan curves of aromatic organic, inorganic and “all-metal” molecules in conjunction with symmetry-based selection rules provide efficient diagnostic tools of the σ-, πand/or double (σ + π)-aromaticity. The NICSzz-scan curves of σ-aromatic molecules are symmetric around the z-axis, having half-band widths approximately less than 3 Å with the induced diatropic ring current arising from...

We give a short personally-biased review on the recent progress in our understanding of gravitational radiation reaction acting on a point particle orbiting a black hole. The main motivation of this study is to obtain sufficiently precise gravitational waveforms from inspiraling binary compact stars with a large mass ratio. For this purpose, various new concepts and techniques have been develop...

We propose and implement an alternative approach to the original Car–Parrinello method where the density matrix elements ~instead of the molecular orbitals! are propagated together with the nuclear degrees of freedom. Our new approach has the advantage of leading to an O(N) computational scheme in the large system limit. Our implementation is based on atom-centered Gaussian orbitals, which are ...

purpose : to report a patient with orbital pseudotumor masquerading as orbital cellulitis case report : a 42-year-old woman was referred to orbit and oculoplastic clinic with 6 days history of left orbital pain, proptosis, lid edema and fever. clinical finding included severe lid edema, chemosis, conjunctival injection and severe restriction in extraocular motility. she was diagnosed as orbital...

Z. Naturforsch. 38 b, 1635-1642 (1983); received June 7, 1983 Walk Rearrangement, Cyclopentadienylphosphanes, Molecular-Orbital Study The walk rearrangement of cyclopentadienylphosphanes and related compounds is analyzed on the basis of a quantum chemical study. Although according to orbital symmetry considerations the reaction takes place with retention of configuration (at the migrating atom)...

In the strong field molecular tunnelling ionization theory (Tong X M 2002 Phys. Rev. A 66 033402), the ionization rate depends on structure parameters of molecules which can be extracted from molecular wavefunctions in the asymptotic region. By using molecular orbitals obtained from standard quantum chemistry packages, we extract these parameters for several selected nonlinear polyatomic molecu...