4 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…
Geminal wavefunction models in chemistry
Pratiksha Gaikwad, Krisztina Zsigmond, Ramon Alain Miranda-Quintana
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were…
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…