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By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…
We demonstrate that the intricate energy spectrum of neutron-rich helium isotopes can be straightforwardly described by taking advantage of the low-energy properties of neutron-neutron interaction and the scale separation that is present in…
We present a diffusion Monte Carlo study of a vortex line excitation attached to the center of a $^4$He droplet at zero temperature. The vortex energy is estimated for droplets of increasing number of atoms, from N=70 up to 300 showing a…
Electron behavior in doped Mott systems continues to be a major unsolved problem in quantum many-electron physics. A central issue in understanding the universal Mott behavior in a variety of complex systems is to understand the nature of…
Excited states of the hydrogen molecule subject to a homogeneous magnetic field are investigated for the parallel configuration in the complete regime of field strengths B=0-100a.u.. Up to seven excitations are studied for gerade as well as…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…
We report a detailed study, using state-of-the-art simulation and theoretical methods, of the depletion potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size disparity being measured by…
We investigate the excitation spectrum of a model of $N$ colour fermions with correlated hopping which can be solved by a nested Bethe ansatz. The gapless excitations of particle-hole type are calculated as well as the spin-wave like…
The effects of dipolar interactions and molecular flexibility on the structure and phase behavior of bent-core molecular fluids are studied using Monte Carlo computer simulations. Some calculations of flexoelectric coefficients are also…
Recent measurements of the scattering of He and Ne atoms at Rh(110) suggest that these two rare-gas atoms measure a qualitatively different surface corrugation: While Ne atom scattering seemingly reflects the electron-density undulation of…
We review the use of the path integral Monte Carlo (PIMC) methodology to the study of finite-size quantum clusters, with particular emphasis on recent applications to pure and impurity-doped He clusters. We describe the principles of PIMC,…
We describe a Monte Carlo simulation study of the magnetic phase diagram of diluted magnetic semiconductors doped with shallow impurities in the low concentration regime. We show that because of a wide distribution of interaction strengths,…
We develop a first principles, microscopic theory of impurity atom scattering from inhomogeneous quantum liquids such as adsorbed films, slabs, or clusters of He-4. The theory is built upon a quantitative, microscopic description of the…
The conformation of polyelectrolytes in the solution state has long been of interest in polymer science. Herein we utilize all atom molecular dynamics simulations (MD) and small-angle x-ray scattering experiments (SAXS) to elucidate the…
Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore the effects of dopant concentration on the synergistic…
By means of a Quadratic Diffusion Monte Carlo method we have performed a comparative analysis between the Aziz potential and a revised version of it. The results demonstrate that the new potential produces a better description of the…
We have computed low-mass stellar models and synthetic spectra for an initial chemical composition that includes the full C-N, O-Na, and Mg-Al abundance anticorrelations observed in second generation stars belonging to a number of massive…
Line shapes of the magnesium resonance lines in white dwarf spectra are determined by the properties of magnesium atoms and the structure of the white dwarf atmosphere. Through their blanketing effect, these lines have a dominant influence…
A dynamic cluster quantum Monte Carlo approximation is used to study the effective pairing interaction of a 2D Hubbard model with a near neighbor hopping $t$ and an on-site Coulomb interaction $U$ . The effective pairing interaction is…