Auxiliary Field Quantum Monte Carlo Simulations of Real Strongly Correlated Materials
ORAL
Abstract
Auxiliary field quantum Monte Carlo has demonstrated itself as one of the most reliable methods of simulating strongly correlated model systems. However, its application to more realistic strongly correlated solids has been limited. Here we present phaseless AFQMC results for a range of transition metal oxides. Using recent algorithmic developments, we compute properties other than the total energy including the magnetic moment and also many-particle energy gaps. Finally, we investigate the importance of the trial wavefunction through multi determinant expansions and show how interpolative separable density fitting significantly extends the size of system which can be tackled using AFQMC.
*This work was performed under the auspices of the U.S. Department of Energy (DOE) by LLNL under Contract No. DE-AC52-07NA27344. Funding support was from the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials (CPSFM). Computer time was provided by the Argonne Leadership Computing and Livermore Computing Facilities
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Presenters
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Fionn Malone
- Lawrence Livermore Natl Lab