# Excited states in variational Monte Carlo using a penalty method.

@article{Pathak2021ExcitedSI, title={Excited states in variational Monte Carlo using a penalty method.}, author={Shivesh Pathak and Brian Busemeyer and Jo{\~a}o N B Rodrigues and Lucas K. Wagner}, journal={The Journal of chemical physics}, year={2021}, volume={154 3}, pages={ 034101 } }

In this article, the authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. This technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for the excited states. Energy optimization is then used to solve for the excited states. This technique is applied to the well-characterized benzene molecule, in which ∼10 000 parameters are optimized for the first 12 excited states. Agreement…

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