Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na(2) in liquid helium

Spectral changes of Na(2) in liquid helium were studied using the sequential Monte Carlo-quantum mechanics method. Configurations composed by Na(2) surrounded by explicit helium atoms sampled from the Monte Carlo simulation were submitted to time-dependent density-functional theory calculations of the electronic absorption spectrum using different functionals. Attention is given to both line shift and line broadening. The Perdew, Burke, and Ernzerhof (PBE1PBE, also known as PBE0) functional, with the PBE1PBE/6-311++G(2d,2p) basis set, gives the spectral shift, compared to gas phase, of 500 cm(-1) for the allowed X (1)Sigma(+)(g) -> B (1)Pi(u) transition, in very good agreement with the experimental value (700 cm(-1)). For comparison, cluster calculations were also performed and the first X (1)Sigma(+)(g) -> A (1)Sigma(+)(u) transition was also considered.

Electron collisions with the CH(2)O-H(2)O complex

We report cross sections for elastic collisions of low-energy electrons with the CH(2)O-H(2)O complex. We employed the Schwinger multichannel method with pseudopotentials in the static-exchange and in the static-exchange-polarization approximations for energies from 0.1 to 20 eV. We considered four different hydrogen-bonded structures for the complex that were generated by classical Monte Carlo simulations. Our aim is to investigate the effect of the water molecule on the pi* shape resonance of formaldehyde. Previous studies reported a pi* shape resonance for CH(2)O at around 1 eV. The resonance positions of the complexes appear at lower energies in all cases due to the mutual polarization between the two molecules. This indicates that the presence of water may favor dissociation by electron impact and may lead to an important effect on strand breaking in wet DNA by electron impact.

Slavnov-Taylor identities for the 2+1 dimensional noncommutative CPN-1 model

In the context of the 1/N expansion, the validity of the Slavnov-Taylor identity relating three- and two-point functions for the 2 + 1-dimensional noncommutative CP(N-1) model is investigated, up to subleading 1/N order, in the Landau gauge.

Thermal Transport and Strong Mass Renormalization in NiCl(2)-4SC(NH(2))(2)

Several quantum paramagnets exhibit magnetic-field-induced quantum phase transitions to an anti-ferromagnetic state that exists for H(c1) <= H <= H(c2). For some of these compounds, there is a significant asymmetry between the low-and high-field transitions. We present specific heat and thermal conductivity measurements in NiCl(2)-4SC(NH(2))(2), together with calculations which show that the asymmetry is caused by a strong mass renormalization due to quantum fluctuations for H <= H(c1) that are absent for H >= H(c2). We argue that the enigmatic lack of asymmetry in thermal conductivity is due to a concomitant renormalization of the impurity scattering.

Unraveling effects of disorder on the electronic structure of SiO(2) from first principles

We present a first-principles systematic study of the electronic structure of SiO(2) including the crystalline polymorphs alpha quartz and beta cristobalite, and different types of disorder leading to the amorphous phase. We start from calculations within density functional theory and proceed to more sophisticated quasiparticle calculations according to the GW scheme. Our results show that different origins of disorder have also different impact on atomic and electronic-density fluctuations, which affect the electronic structure and, in particular, the size of the mobility gap in each case.