Document Type
Article
Department/Program
Physics
Journal Title
New Journal of Physics
Pub Date
2013
Issue
15
Journal Article URL
https://iopscience.iop.org/article/10.1088/1367-2630/15/9/093017
Abstract
We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint with virtual orbitals to prevent collapse of the stochastic Slater determinants in the imaginary-time propagation. Trial wave functions from density-functional calculations are used for the constraints. Detailed band structures can be calculated. Results for standard semiconductors are in good agreement with experiments; comparisons are also made with GW calculations and the connections and differences are discussed. For the challenging ZnO wurtzite structure, we obtain a fundamental band gap of 3.26(16) eV, consistent with experiments.
Recommended Citation
Ma, F., Zhang, S., & Krakauer, H. (2013). Excited state calculations in solids by auxiliary-field quantum Monte Carlo. New Journal of Physics, 15(9), 093017.
DOI
10.1088/1367-2630/15/9/093017
