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arXiv · 1211.4635

Excited state calculations in solids by auxiliary-field quantum Monte Carlo

Fengjie Ma·Shiwei Zhang·Henry Krakauer
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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 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 calculated for standard semiconductors are in good agreement with GW and experimental results. For the challenging ZnO wurtzite structure, we obtain a fundamental band gap of 3.26(16) eV, consistent with experiments.

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Fengjie Ma, Shiwei Zhang, Henry Krakauer. 2012-11-20. Excited state calculations in solids by auxiliary-field quantum Monte Carlo. https://doi.org/10.1088/1367-2630%2F15%2F9%2F093017

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