Next: Coulomb Interactions in periodic
Up: Periodic WaveFunction
Previous: Periodic orbitals
Contents
The wavefunction for high pressure hydrogen
In order to study the high pressure hydrogen we used the periodic generalization of the JAGP wavefunction defined in the chapter 1. In the twobody 1.2.3 terms and onebody 1.2.2 terms the distances electronelectron and electronion are replaced with the periodic distance:

(4.8) 
where
indicates electron and proton coordinates
,
.
Both in the pairing determinant 1.2.1 and in the threebody Jastrow 1.2.4 we used one orbital per atom as basis set. In the first one we used periodic Gaussian orbitals 4.6 while in the second
orbitals defined as:
where the distance between electrons is defined as 4.8. We found that this basis set was sufficient to describe accurately the systems studied.
Next: Coulomb Interactions in periodic
Up: Periodic WaveFunction
Previous: Periodic orbitals
Contents
Claudio Attaccalite
20051107