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.

DOI

10.1088/1367-2630/15/9/093017

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