Possible titles:
Stochastic Methods for Molecular Properties (SMMP)
Stochastic Methods for Chiroptical Properties (SMCP or ChiroStoch)
Deterministic methods need large Hilbert spaces for effective expansions of the many-electron wave function
This is however largely redundant (Ivanic 2001)
Stochastic algorithms are highly parallelizable in the number of walkers.
I will develop my skills in parallel programming techniques by developing this project.
Research questions:
Objectives of the project:
The calculation of molecular properties with high accuracy and for systems of relevant size
Devise the appropriate stochastic approach to the solution of response equations
The creation of the appropriate software toolbox with good scalability.
General background on quantum chemistry:
State of the art:
QMC:
Properties by QMC
Chiroptical properties:
Response theory:
Problems to address:
TODO:
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