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Calendar of Physics Talks Vienna
| Multi-state effective Hamiltonian and size-consistency corrections for stochastic configuration interactions |
| Speaker: | Seiichiro Ten-no (Kobe University, Japan) |
| Abstract: | Model space quantum Monte Carlo (MSQMC)is an extension of the full configuration interaction QMC (FCIQMC) to determine the effective Hamiltonian by sampling the contribution of Slater determinants outside the model space, facilitating the calculation of excited electronic states with quasi-degeneracy in a very large Hilbert space. We have implemented massively parallel MSQMC by distributing walkers and model space deter-minants using the energy dependent partitioning (EDP) of Lödwin, in which states in the vicinity of the target energy converges to the exact CI solutions. More recently, we have introduced a multi-state formalism, which allows us to calculate several roots in the effective Hamiltonian simultaneously avoiding intruder states. |
| Date: | Fri, 01.09.2017 |
| Time: | 15:00 |
| Duration: | 60 min |
| Location: | TU Wien, Institute for Theoretical Physics, seminar room 10th floor, yellow section |
| Contact: | Andreas Grüneis |
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