22 citations · 62 across the 13 of their papers we have counts for
15 papers
A reciprocal graph-deviation functional: structural identifiability from controlled equilibrium maps
Jonathan Washburn, Megan Simons
We constructed a reciprocal graph-deviation functional for positive ratios on a finite weighted graph. Its scalar generator was characterized previously…
Molecular Transferability of a Noble-Gas Coordinate for Electronegativity Equalization
Megan Simons, Jonathan Washburn, Elshad Allahyarov
Charge-equilibration models predict how electrons redistribute over a molecule more cheaply than quantum chemistry, and each begins from a table of atomic electronegativities and h…
Fixed-order postselected CHSH reference acquisition for parity-constrained spatial-mode qubits on a commercial cloud photonic processor
Emma Tully, Jonathan Washburn, Megan Simons
We report a fixed-order Clauser-Horne-Shimony-Holt (CHSH) acquisition and reporting protocol for two encoded photonic qubits on Quandela's commercial, cloud-accessible Belenos proc…
Finite-Resolution Identifiability and Measurement Design for Molecular Conformer Spectroscopy
Megan Simons, Jonathan Washburn
Conformer assignment is meaningful only when the measurement can distinguish the candidate structures. We formulate conformer spectroscopy as a measurement-model-dependent identifi…
Auditing Haldane Consistency in Reversible Enzyme Kinetics: A Curated Two-Sided Backbone and a Labeled Fold-Error Benchmark
Megan Simons, Jonathan Washburn
Reversible enzyme kinetic constants can be audited through the Haldane relation: the apparent equilibrium constant implied by the rate law should match biochemical thermodynamics u…
Characterization of nested Walsh parity-check filters in a single-photon eight-mode register on a cloud photonic processor
Emma Tully, Jonathan Washburn, Megan Simons
We characterize two nested Walsh parity-check filters implemented on Quandela's Belenos cloud photonic processor in a single-photon eight-mode spatial register. The modes are index…
A Finite-Lattice Model from a Reciprocal Cost Action: Spectral and Reflection-Positivity Properties
Jonathan Washburn, Megan Simons
We study the finite-lattice statistical-mechanical model whose nearest-neighbor bond potential is the reciprocal cost , selected by the d'Alemb…
A Finite-State Gibbs Construction from a Recognition Cost
Megan Simons, Jonathan Washburn
On a finite outcome space, the canonical Gibbs distribution is usually obtained by maximizing Shannon entropy at fixed mean of an externally supplied energy functional. This paper…
A Noble-Gas-Centered Coordinate for Within-Period Atomic Property Trends
Jonathan Washburn, Megan Simons, Elshad Allahyarov
We introduce a single dimensionless landscape function , , on the noble-gas-centred coordinate , and sho…
Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systems
Muhammed A. Dada, Sarah Pak, Matthew N. Ward +2
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electro…
Open-shell Tensor Hypercontraction
Tingting Zhao, Megan Simons, Devin A. Matthews
The extension of least-squares tensor hypercontracted second- and third-order Møller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important…
Transition moments for STEOM-CCSD with core triples
Megan Simons, Devin A. Matthews
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) wh…
Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
Megan Simons, Devin A. Matthews
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled clus…
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
Megan Simons, Devin A. Matthews
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relax…
Transition-Potential Coupled Cluster
Megan E. Simons, Devin A. Matthews
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, incl…