Vibrationally resolved photoelectron spectra were obtained for cold C(70)- and C(70)2-. Accurate values for the first and second electron affinities (EA's) of C(70) were measured as 2.765 +/- 0.010 and 0.002 (+0.01/-0.03)eV, respectively, establishing that C(70)-2 is an electronically stable dianion in the gas phase. The difference between the first and second EA (2.75 eV) provides a direct exp...

Dispersion of acoustic plasmons and isotropic Landau parameters are calculated in three- two-dimensional two-component electron-electron electron-hole liquids at various concentration mass ratios using the Landau-Silin kinetic equation random phase approximation for self-energy. It is shown that mode propagation strength quasiparticle interaction determined by intercomponent screening asymmetri...

We have measured plasmon energies in Na under high pressure up to 43 GPa using inelastic x-ray scattering (IXS). The momentum-resolved results show clear deviations, growing with increasing pressure, from the predictions for a nearly free-electron metal. Plasmon energy calculations based on first-principles electronic band structures and a quasiclassical plasmon model allow us to identify a pre...

An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of noninteracting Kohn-Sham electrons and functional derivatives of the time-dependent exchange-correlation potential. This is used to evaluate the quadratic stop...

We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime [rs ≡ (3/4πn)1/3a−1 B < 40 and ≡ T/TF > 0.0625]. In doing so, we construct a Padé approximant which collapses to Debye-Hückel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matc...

J. W. Dufty1 1Department of Physics, University of Florida, Gainesville, FL 32611 (Dated: April 26, 2017) Abstract Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are di¤erent for the electron gas and for jellium (electron gas with uniform background). However, jellium is frequently used to construct approximate functional...

We consider theoretically the electron–electron interaction induced exchange-correlation effects in the lowest subband of a quasi-one-dimensional GaAs quantum wire structures. We calculate, within the leading order dynamical screening approximation (i.e. the so-called GW approximation of the electron gas theory), the electron self-energy, spectral function, momentum distribution function, inela...

In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T -matrix and fluctuating exchange approximations has been proposed. This method is less computationally expensive than numerically exact quantum Monte Carlo technics and give an adequate description of the electronic structure and exchange intera...

Density functional theory (DFT) is often used to determine the electronic and geometric structures of molecules. While studying alkynyl radicals, we discovered that DFT exchange-correlation (XC) functionals containing less than ∼22% Hartree-Fock (HF) exchange led to qualitatively different structures than those predicted from ab initio HF and post-HF calculations or DFT XCs containing 25% or mo...

Rhodium acetate, related rhodium carboxylates, and rhodium amide complexes are powerful catalysts for carbene chemistry. They readily promote the decomposition of diazo compounds and transfer the resulting carbene to a variety of substrates. There have been several quantum chemistry studies of these compounds, particularly of the acetate. These have all used non-relativistic methods, and all ha...