Abstracts Book - IMRC 2018

• SD1-O010 Invited Talk
ADVANCES IN CORRELATED MATERIALS SIMULATION USING
QUANTUM MONTE CARLO
Paul Kent 1
1 Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, United States.
A major driver of improvements in electronic structure methods is to be able to
reliably predict and understand the properties of materials, both to accelerate
materials development and for experimentally difficult to access properties and
conditions. This is particularly challenging for correlated materials where the
spin, charge, and lattice freedoms are strongly coupled. This challenges
workhorse computational methods such as density functional theory. Here I will
describe recent advances in Quantum Monte Carlo techniques that can more
reliably treat these correlations using only well controlled approximations. This
including new approaches to systematically reducing the Fermion sign problem
in materials, improved pseudopotentials, and new techniques for computing
optical excitations. Used together, these promise a significant advance in the
range of materials for which fully many-body ab initio calculations can be
performed and reliable predictions made.
Acknowledgment:
This work was supported by the U.S. Department of Energy, 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.
Keywords: Materials, First-Principles Simulation, Quantum Monte Carlo
Presenting authors email: kentpr@ornl.gov