Optimized Basis Sets for Electron Correlation in Solids: Energies and 1RDM
ORAL
Abstract
Basis incompleteness is a significant source of error in orbital-space electronic structure methods. This problem is particularly acute in solids where readily available bases, e.g. mean-field orbitals and atomic basis sets, can lead to slow and non-linear convergence to the complete basis set (CBS) limit. In this work, we show that optimized Gaussian orbitals can be used to construct fast and smoothly converging correlation-consistent basis sets. CBS energies can be obtained from cc-pVTZ and cc-pVQZ extrapolation in ionic crystals. The same is true in alkaline metals once a single shell of plane waves are added. By analyzing the one-body reduced density matrix in real and reciprocal space, we show that the optimized basis set captures the correct correlation energies for the right reasons: physical charge density and momentum distribution.
*This work was performed under the auspices of the U.S. Department of Energy (DOE) by LLNL under contract no. DE-AC52-07NA27344 and was supported by 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).We also acknowledge support from the Simons Foundation within the Many Electron Collaboration framework. The Flatiron Institute is a division of the Simons Foundation.This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE- AC05-00OR22725.
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Presenters
Yubo Yang
Center for Computational Quantum Physics, Flatiron Institute
Authors
Yubo Yang
Center for Computational Quantum Physics, Flatiron Institute
