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Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules
Electronic structure calculations on the nature of electronic states and the magnetic coupling in Mn-acetate [Mn{sub 12}O{sub 12}(RCOO){sub 16}(H{sub 2}O){sub 4}] molecules have been been carried out
A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers.
TLDR
The difference of self-consistent fields method is used to study the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, Delta(HL), and it is shown that Delta( HL) is similar in IQ and SQ, but approximately twice as large in HQ.
Communication: self-interaction correction with unitary invariance in density functional theory.
TLDR
A size-extensive construction of SIC orbitals is proposed which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional.
Influence of cage structures on the vibrational modes and Raman activity of methane
Melanophlogite is a naturally occurring SiO2-based clathrate structure which has the same structure of type I gas hydrates. Two types of voids are found in melanophlogite. Furthermore, as in the case
Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction
A scheme for incorporating the self‐interaction correction (SIC) to the local density approximation of the Hartree–Fock theory of electronic structure of molecules is presented. This method is
Strategies for massively parallel local-orbital-based electronic structure methods
TLDR
This work discusses several aspects related to massively parallel electronic structure calculations using the gaussian-orbital based Naval Research Laboratory Molecular Orbital Library (NRLMOL), and refers to the algorithms for parallelizing such problems as "honey-bee algorithms" because they are analogous to nature's way of generating honey.
Density-functional-based predictions of Raman and IR spectra for small Si clusters
We have used a density-functional-based approach to study the response of silicon clusters to applied electric fields. For the dynamical response, we have calculated the Raman activities and infrared
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