6 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…
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…
Exploring new construction schemes for extended-hierarchy CI (ehCI) wavefunctions
Rugwed A. Lokhande, Carlos E. V. de Moura, Pratiksha B. Gaikwad +1
Following the work of Loos et al. on hierarchy CI (hCI) we propose an extended way of partitioning the Hilbert space by combining the excitation and the seniority sectors in a more…
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…