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Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene
We present full structural optimizations of the ground state and of the low lying triplet state of the ethylene molecule by means of Quantum Monte Carlo methods. Using the efficient structural optimization method based on renormalization techniques and on adjoint differentiation algorithms recently...
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| Главные авторы: | , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2012
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3952241/ https://ncbi.nlm.nih.gov/pubmed/24634617 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200724q |
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