On Sep 5, 2009, at 4:55 PM, Paolo Giannozzi wrote: >> Also, I would like you to confirm, as Lorenzo wrote some days ago, >> that a pseudowavefunction with opposite sign of that of all electron >> wavefunction is still valid > > don't you trust Lorenzo on this issue? the overall sign of a radial > wavefunction is arbitrary (it depends on how the integration > algorithm starts the integration)
what Paolo justly says is a fundamental property of (linear and homogeneous) differential equations, which is also a fundamental property (or an axiom, if you prefer) of quantum mechanics: any wavefunction defines a quantum state modulo an arbitrary phase (or sign, if you restrict yourself to real wavefunctions) ... S. --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090905/19c80c86/attachment.htm
