Fanpy
Fanpy is an open-source, cross-platform Python3 library designed for ab initio electronic structure calculations based on the Flexible Ansatz for N-electron Configuration Interaction (FANCI) framework. My contributions include implementing an interface to integrate Fanpy with PySCF, enabling the retrieval of quantum chemistry data such as reference wave functions, energies, and integrals, thereby improving the computational workflow and user experience. I also implemented an interface with PyCI to accelerate FANCI calculations using projection spaces. Additionally, I designed and implemented an analysis module built on a subclass of Pandas DataFrame, which enables the efficient comparison of Slater determinants and excitation operators while maintaining full DataFrame functionality. This module includes tools for computing reduced density matrices, constructing natural orbitals, and exporting Molden files for improved visualization and interoperability. I am also contributing to the development of new wave function methodologies, including extended-hierarchy configuration interaction (ehCI) and seniority-restricted coupled cluster (srCC), with a focus on optimizing CPU performance and memory efficiency for scalability.
PyCI
PyCI is a free and open-source Python 3 library for setting up and executing arbitrary determinant CI and FANCI calculations. My contributions include implementing an efficient interface for the Flexible Ansatz for N-body Perturbation Theory (FANPT), which provides a robust computational framework for solving FANCI wave function eigenvalue problems. I also contribute to the development of new wave function methodologies, such as the seniority-zero antisymmetric product of one-reference orbital geminals (sen0-AP1roG), mentoring graduate students in method design and efficiency optimization.
Prism
Prism is an open-source Python3-based efficient implementation of Multireference Algebraic Diagrammatic Construction (MR-ADC) theories for simulating spectroscopic properties. I am the main developer of this spin-adapted code, and I implemented the CVS-IP-MR-ADC formulation to simulate X-ray Photoelectron Spectra (XPS). Detailedly, my contribution includes the interface with PySCF to obtain the multiconfigurational reference wave function, integrals, and reduced density matrices. I also implemented the spin-adapted partially contracted n-electron valence state perturbation (pc-NEVPT2) theory, in which amplitudes are required in MR-ADC calculations. Finally, I implemented the spin-adapted CVS-IP-MR-ADC(2) and CVS-IP-MR-ADC(2)-X method. I also contributed to the documentation and examples of Prism.
SecondQuantizationAlgebra+
SQA is an open-source Python-based code generator originally developed by Eric Neuscamman to automate algebraic operations in second quantization theory. The Sokolov Group applied and developed tools for this code to generate all equations utilized in MR-ADC methods. Recently, we started to distribute this as an extended version called SQA+. During the development of the spin-free CVS-IP-MR-ADC, I developed the spin-integrated formulations of MR-ADC operators and the automation of the spin-adaptation procedure. I also developed tools that allow the core-valence separation (CVS) approach automation for MR-ADC equations. In addition, I contributed to the documentation and examples of SQA+.
isGAMESS
isGAMESS is an open-source Python code fully developed by me during my graduation to automate the Inner-Shell Multiconfigurational Self-Consistent (IS-MCSCF) method in GAMESS. It manages the double- loop variational procedure, which optimizes core and valence orbitals of the active space in different MCSCF calculations. isGAMESS also includes features to automate post-calculations using dynamic electronic correlation methods, such as MRCI and MRMP.