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Testing the density matrix expansion against ab initio calculations of trapped neutron drops
density matrix neutron drops
2011/7/20
Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved.
Electronic Correlation effects in superconducting picene from ab-initio calculations
Electronic Correlation effects superconducting picene
2010/11/23
We show, by means of ab-initio calculations, that electron-electron correlations play an impor-
tant role in potassium-doped picene (Kx-picene), recently characterized as a superconductor with Tc = 1...
Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
Ab-initio calculations for the beta-tin diamond transition Silicon:
2010/11/19
We investigate the pressure-induced metal-insulator transition from diamond to β-tin in bulk Silicon,using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show
that it is...
Towards Microscopic Ab Initio Calculations of Astrophysical S-Factors
Microscopic Ab Initio Calculations Astrophysical S-Factors
2011/1/6
Low energy capture cross sections are calculated within a microscopic many-body approach
using an effective Hamiltonian derived from the Argonne V18 potential. The dynamics is treated
within Fermion...
Structural Analysis of High-Silica Ferrierite with Different Structure-Directing Agents by Solid-State NMR and Ab Initio Calculations
Structural Analysis High-Silica Ferrierite Structure-Directing Agents Solid-State NMR Calculations
2010/9/19
The host-guest interaction in high-silica ferrierite (FER) with different structure-directing agents (SDA), pyridine and piperidine, was analyzed by solid-state 29Si NMR relaxation experiments and mol...
Spectroscopic studies and Hartree-Fock ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid - C16H18ClN3O
Amides of pyrazine carboxylic acid IR Hartree-Fock ab initio calculations, hyperpolaziability
2010/4/8
A substituted amide of pyrazine-2-carboxylic acid was prepared and the IR spectrum was recorded and analysed. The compound prepared was identified by NMR and mass spectra. The vibrational frequencies ...
Ab initio calculations on point defects in forsterite (Mg2SiO4) and implications for diffusion and creep
Ab initio calculations point defects forsterite Mg2SiO4 diffusion creep
2012/4/6
Abinitiocalculationsonsimpleionicvacanciesinforsteriteshowthattherearelargeenergeticdifferencesbetweenvacanciesonnonequivalentsites.OxygendefectsontheO3sitearebetween1and3eVlowerinenergythanontheO2and...
Ab initio calculations on aluminosilicate Q3 species: Implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars
Ab calculations aluminosilicate Q3 species Implications for atomic structures dissolution mechanisms of feldspars
2012/4/6
Molecularorbitalcalculations onvariousaluminosilicate Q3T-OHandbridging0spe-cieswereperformed to modelatomic structural changesonmineralsurfacesthat occuras
a function ofpH. Calculatedvibrational fre...