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Computation, Volume 2, Issue 1

2014 March - 2 articles

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Articles (2)

  • Article
  • Open Access
20 Citations
6,239 Views
11 Pages
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Ab Initio Research on a New Type of Half-Metallic Double Perovskites, A2CrMO6 (A = IVA Group Elements; M = Mo, Re and W)

  • Yun-Ping Liu,
  • Huei-Ru Fuh and
  • Yin-Kuo Wang
Computation2014, 2(1), 12-22;https://doi.org/10.3390/computation2010012

21 March 2014

The research based on density functional theory was carried out using generalized gradient approximation (GGA) for full-structural optimization and the addition of the correlation effect (GGA + U (Coulomb parameter)) in a double perovskite structure,...

(This article belongs to the Section Computational Chemistry)
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  • Letter
  • Open Access
10 Citations
5,738 Views
11 Pages
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Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations

  • Matt Challacombe
Computation2014, 2(1), 1-11;https://doi.org/10.3390/computation2010001

14 March 2014

A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B). Dual channel, quasi-independent non-linear optimization of these quotients is found to yie...

(This article belongs to the Section Computational Chemistry)
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Computation - ISSN 2079-3197
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