Further investigation of the spatial generalization of Kato's theorem by a variational density-functional approach

1991 ◽  
Vol 40 (3) ◽  
pp. 409-414 ◽  
Author(s):  
P. Csavinszky ◽  
T. Kubaska
Keyword(s):  
Density Functional ◽  
Functional Approach

Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

2004 ◽  
Vol 272-276 ◽  
pp. E255-E256 ◽  
Author(s):  
Shusuke Yamanaka ◽  
Ryo Takeda ◽  
Takashi Kawakami ◽  
Kazuto Nakata ◽  
Toshihiro Sakuma ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Metal Clusters ◽  
Functional Approach ◽  
Molecular Magnetism

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

scholarly journals C2: An Asymmetric Specie ?

2020 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Chemical Bond ◽  
Raman Spectra ◽  
Density Functional ◽  
Functional Approach ◽  
Ir And Raman Spectra ◽  
Basis Set ◽  
Ir And Raman

<p> The present work is another contribution to a better understanding of the chemical bond in C<sub>2</sub>. Several density functional approach/basis set provided calculated IR and Raman spectra with simultaneous active bands. Hence, the hypothesis of electronic asymmetry in C<sub>2</sub> [1] was reinforced. </p>

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