Document Type
Article
Department/Program
Physics
Journal Title
New Journal of Physics
Pub Date
2013
Issue
15
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, Fengjie; Zhang, Shiwei; and Krakauer, Henry, Excited State Calculations In Solids By Auxiliary-Field Quantum Monte Carlo (2013). New Journal of Physics.
10.1088/1367-2630/15/9/093017
DOI
10.1088/1367-2630/15/9/093017
