Excited states in variational Monte Carlo using a penalty method

Shivesh Pathak, Brian Busemeyer, João N.B. Rodrigues, Lucas K. Wagner

Research output: Contribution to journalArticlepeer-review


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 within ∼0.2 eV is obtained with higher scaling coupled cluster methods; small disagreements with experiment are likely due to vibrational effects.

Original languageEnglish (US)
Article number034101
JournalJournal of Chemical Physics
Issue number3
StatePublished - Jan 21 2021

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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