期刊
NEW JOURNAL OF PHYSICS
卷 15, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/15/9/093017
关键词
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资金
- DOE [DE-FG02-09ER16046, DE-SC0008627]
- NSF [DMR-1006217]
- ONR [N000140811235, N000141211042]
- Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program
- US Department of Energy [DE-AC05-00OR22725]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [0940889] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1006217] Funding Source: National Science Foundation
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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