BOMC WORKBOOK
UNITS: from a.u. to Mbars: 1Pa=1J/m3, 1bar=105Pa
--> 1 hartree/ao3=292.69 Mbars
Here is the paper for the procedeengs of SIMU
conference 2001 in Konstanz.
PAST ACTIVITIES:
RUNNING ACTIVITIES:
TO BE DONE:
- smarter algorithm for growing the paths (DRW-Pollock-Ceperley PRB
30, 2555) and more general type of proton moves (nmovers<Np)
- test of NPT+PIMC (Laio&Parrinello).
- implement the one electron moves (not now!)
- investigate TABC versus efficiency: use some simple model like
free electron
- CHECK NPT