Difference between revisions of "The QMC Chem code"
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Revision as of 15:16, 23 October 2009
One of our main activities is the development of the massively parallel QMC code QMC=Chem.
Contents
Current Features
Methods
- VMC
- DMC
- Jastrow factor optimization
Wave functions
- Single determinant
- Multi-determinant
- Multi-Jastrow
- Nuclear cusp correction
Properties
Practical aspects
- Very low memory requirements
- Runs on a large number of processors
- Checkpointing
- Easy development with the IRPF90 tool.
Features under development
Methods
- Wave function optimization
Properties
- Molecular Forces
- Moments (dipole, quadrupole,...)
- Electron density
- ZV-ZB EPLF estimator
Practical aspects
- Graphical interface for input and output
