Excited state calculations in solids by auxiliary-field quantum Monte Carlo
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 wa...
| Glavni autori: | , , |
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| Format: | Članak |
| Jezik: | English |
| Izdano: |
IOP Publishing
2013-01-01
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| Serija: | New Journal of Physics |
| Online pristup: | https://doi.org/10.1088/1367-2630/15/9/093017 |