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Creators/Authors contains: "Wheeler, William"

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  1. ; ; (, Physical Review B)
    Free, publicly-accessible full text available December 1, 2025
  2. ; ; ; ; ; ; ; ; ; ; et al (, American Journal of Epidemiology)
    Free, publicly-accessible full text available January 16, 2026
  3. ; ; (, Electronic Structure)
    Abstract 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 lowestNeigenstates 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 usingab initiovariational Monte Carlo to calculate the degenerate first excited state of a CO molecule. 
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  4. ; ; ; ; ; ; ; ; ; ; et al (, The Journal of Chemical Physics)
    We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions. 
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  5. ; ; (, Physical Review B)
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