𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An efficient orbital transformation method for electronic structure calculations

✍ Scribed by VandeVondele, Joost; Hutter, Jürg


Book ID
118172635
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
285 KB
Volume
118
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Recursion method for electronic structur
✍ E. Lorin; G. Zérah 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 235 KB

We present a new recursion method based on the Trotter formula for the electronic structure calculations of molecules or solids. The proposed method has the feature to be more effective at high temperatures in contrast with direct calculations methods (real space or plane waves methods).

General method for symmetry orbitals and
✍ Taijin Zhou; Yirong Mo 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 250 KB 👁 2 views

The symmetry orbital tensor SOT method, which makes full use of symmetries in all point groups and can be applied to the self-consistent field Ž . SCF and post-SCF calculations, is introduced. The principal feature of this Ž . method is the definition of the symmetry orbitals SOs . Any element in a