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Excited State Calculations In Solids By Auxiliary-Field Quantum Monte Carlo

Ma, Fengjie
; 
Zhang, Shiwei
; 
Krakauer, Henry
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.
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2013-01-01
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Physics
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Ma_2013_New_J._Phys._15_093017.pdf
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Physics
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https://doi.org/10.1088/1367-2630/15/9/093017
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https://scholarworks.wm.edu/handle/internal/456
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