2 citations · 2 across the 11 of their papers we have counts for
11 papers
Second-Derivative-Corrected FANPT for Robust Continuation of Nonlinear Wavefunction Equations
Rugwed Lokhande, Krisztina Zsigmond, Paul W. Ayers +1
We present a second-derivative-corrected extension of the Flexible Ansatz for N-body Perturbation Theory (FANPT) for solving nonlinear Flexible Ansatz for N-body Configuration Inte…
Fanpy 2.0: Wavefunction Implementation and Analysis Tools for Flexible Ansatz Design
Krisztina Zsigmond, Rugwed Lokhande, Carlos E. V. de Moura +6
Fanpy is a Python library for developing new wavefunction methods. It enables users to quickly convert mathematical expressions into working code through a modular design based on…
Towards more accurate natural orbital functional approximations: including 4-index cumulant contributions
Valerii Chuiko, Paul W. Ayers, Eduard Matito
Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate…
Optimizing and benchmarking the computation of the permanent of general matrices
Cassandra Masschelein, Michelle Richer, Paul W. Ayers
Evaluating the permanent of a matrix is a fundamental computation that emerges in many domains, including traditional fields like computational complexity theory, graph theory, man…
A new family of seniority-restricted coupled cluster methods
Ramón Alain Miranda-Quintana, Rugwed Lokhande, Carlos E. V. de Moura +2
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existi…
Seniority-zero Linear Canonical Transformation Theory
Daniel F. Calero-Osorio, Paul W. Ayers
We propose a method to solve the electronic Schrödinger equation for strongly correlated systems by applying a unitary transformation to reduce the complexity of the physical Hamil…
Paying attention to long-range electron correlation: a size-independent deep-learning approach to predicting molecules' electronic energies from one- and two-electron integrals
Valerii Chuiko, Giovanni B. Da Rosa, Paul W. Ayers
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant…
Singlet Geminal Wavefunctions
Paul A. Johnson, Jean-David Moisset, Marianne Gratton +8
Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when t…
Coupled Cluster-Inspired Geminal Wavefunctions
Pratiksha B. Gaikwad, Taewon D. Kim, M. Richer +5
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building bl…
Flexible Ansatz for N-body Perturbation Theory
Ramón Alain Miranda-Quintana, Taewon D. Kim, Rugwed A. Lokhande +4
We propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schrödinger equation for arbitrary wavefunctions. This Flexible Ansatz f…
Inductive Proof of Borchardt's Theorem
Andy A. Chavez, Alec P. Adam, Paul W. Ayers +1
We provide an inductive proof of Borchardt's theorem for calculating the permanent of a Cauchy matrix via the determinants of auxiliary matrices. This result has implications for a…