Skip to Content
MDPIMDPI
Computation
Submit to Computation

Computation, Volume 2, Issue 1

2014 March - 2 articles

  • Issues are regarded as officially published after their release is announced to the table of contents alert mailing list .
  • You may sign up for email alerts to receive table of contents of newly released issues.
  • PDF is the official format for papers published in both, html and pdf forms. To view the papers in pdf format, click on the "PDF Full-text" link, and use the free Adobe Reader to open them.

Articles (2)

  • Article
  • Open Access
19 Citations
6,031 Views
11 Pages
Download PDF

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,...

Full Article
  • Letter
  • Open Access
10 Citations
5,536 Views
11 Pages
Download PDF

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...

Full Article

Get Alerted

Add your email address to receive forthcoming issues of this journal.

XFacebookLinkedIn
Computation - ISSN 2079-3197
Imprint
Download Flyer