تقرير
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
| العنوان: | Ensemble variational Monte Carlo for optimization of correlated excited state wave functions |
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| المؤلفون: | Wheeler, William A., Kleiner, Kevin G., Wagner, Lucas K. |
| سنة النشر: | 2023 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Computational Physics |
| الوصف: | Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A promising approach is to optimize excited states using a penalty to minimize overlap with lower eigenstates, which has the drawback that states must be computed one at a time. We derive a general framework for constructing objective functions with minima at the the lowest $N$ eigenstates of a many-body Hamiltonian. The objective function uses a weighted average of the energies and an overlap penalty, which must satisfy several conditions. We show this objective function has a minimum at the exact eigenstates for a finite penalty, and provide a few strategies to minimize the objective function. The method is demonstrated using ab initio variational Monte Carlo to calculate the degenerate first excited state of a CO molecule. Comment: 7 pages, 4 figures |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2312.00693 |
| رقم الأكسشن: | edsarx.2312.00693 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |