Excited states in variational Monte Carlo using a penalty method
Chemical Physics
2021-10-15 v2 Materials Science
Abstract
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The 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 within approximately 0.2 eV is obtained with higher scaling coupled cluster methods; small disagreements with experiment are likely due to vibrational effects.
Cite
@article{arxiv.2009.13556,
title = {Excited states in variational Monte Carlo using a penalty method},
author = {Shivesh Pathak and Brian Busemeyer and João N. B. Rodrigues and Lucas K. Wagner},
journal= {arXiv preprint arXiv:2009.13556},
year = {2021}
}