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Olle Heinonen, Argonne National Laboratories, Quantum Monte Carlo modeling of real materials

Date: Fri. March 30th, 2018, 3:30 pm-4:30 pm
Location: Rockefeller 221 (Les Foldy Room)

Quantum Monte Carlo modeling of real materials

Olle Heinonen, Argonne National Laboratory


Because of recent advances in algorithms and hardware, it is now possible to do quantum Monte Carol simulations of real materials systems, such as correlated oxides, for which standard density functional theory methods have well-known problems. I will here briefly introduce variational and diffusion Monte Carlo methods, and then discuss some results for correlated oxides as well as for some chemical systems. I will end with discussing on-going developments and an outlook towards the future.



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