# Recent developments in the PySCF program package.

@article{Sun2020RecentDI, title={Recent developments in the PySCF program package.}, author={Qiming Sun and Xing Zhang and Samragni Banerjee and Peng Bao and Marc Barbry and Nick S Blunt and Nikolay A. Bogdanov and George H. Booth and Jia Chen and Zhi-Hao Cui and Janus Juul Eriksen and Yang Gao and Sheng Guo and Jan Hermann and Matthew R. Hermes and Kevin J Koh and Peter Koval and Susi Lehtola and Zhendong Li and Junzi Liu and Narbe Mardirossian and James D. McClain and Mario Motta and Bastien Mussard and Hung Q. Pham and Artem Pulkin and Wirawan Purwanto and Paul J. Robinson and Enrico Ronca and Elvira R. Sayfutyarova and Maximilian Scheurer and Henry F. Schurkus and James E. T. Smith and Chong Sun and Shi-Ning Sun and Shiv Upadhyay and Lucas K. Wagner and Xiao Wang and Alec F. White and James Daniel Whitfield and Mark J. Williamson and Sebastian Wouters and J. Yang and Jason M. Yu and Tianyu Zhu and Timothy C. Berkelbach and Sandeep Sharma and Alexander Yu. Sokolov and Garnet Kin-Lic Chan}, journal={The Journal of chemical physics}, year={2020}, volume={153 2}, pages={ 024109 } }

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities…

## Figures and Tables from this paper

## 159 Citations

### Why the energy is sometimes not enough A dive into self-interaction corrected density functional theory

- Physics
- 2022

In electronic structure methods such as density functional theory (DFT) or closely related methods like self-interaction corrections (SIC), e.g., utilizing Fermi-Löwdin orbitals (FLO) [Schwalbe et…

### DQC: a Python program package for Differentiable Quantum Chemistry

- ChemistryThe Journal of chemical physics
- 2022

An open-source differentiable quantum chemistry simulation code, DQC, is presented and applications facilitated by automatic differentiation are explored, including calculating molecular perturbation properties; reoptimizing a basis set for hydrocarbons; checking the stability of self-consistent field wave functions; and predicting molecular properties via alchemical perturbations.

### Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms

- Computer Science
- 2022

This work proposes several quantum Krylov fast-forwarding algorithms capable of predicting long-time dynamics well beyond the coherence time of current quantum hardware and shows that the proposed multi-reference methodology provides a systematic way of trading circuit depth with classical post-processing complexity.

### Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver

- Biology
- 2022

A quantum algorithm utilizing the action of correlating cluster operators to provide high-quality wavefunction ans¨atze employing a non-orthogonal multireference basis that captures a signiﬁcant portion of the exact wavefunction in a highly compact manner, and that allows computation of the resulting energies and wavefunctions at polynomial cost with a quantum computer.

### Using differentiable programming to obtain an energy and density-optimized exchange-correlation functional

- Computer Science
- 2021

An end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations is used to obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density that significantly outperforms those within the same rung of approximations.

### Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory.

- ChemistryThe journal of physical chemistry letters
- 2022

Metallic solids are an enormously important class of materials, but they are a challenging target for accurate wave function-based electronic structure theories and have not been studied in great…

### Systematic electronic structure in the cuprate parent state from quantum many-body simulations.

- PhysicsScience
- 2022

The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio…

### From quantum alchemy to Hammett's equation: Revisiting the covalent bond

- Education
- 2022

We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with…

### Gaussian-Based Quasiparticle Self-Consistent $GW$ for Periodic Systems

- Physics
- 2022

We present a quasiparticle self-consistent GW (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation…

## References

SHOWING 1-10 OF 163 REFERENCES

### VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

- ChemistryWIREs Computational Molecular Science
- 2019

An open‐source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional…

### adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

- Computer ScienceWIREs Computational Molecular Science
- 2020

ADC‐connect is a hybrid python/C++ module for performing excited state calculations based on the algebraic‐diagrammatic construction scheme for the polarization propagator (ADC) to facilitate connection to external packages, for example, for obtaining the Hartree–Fock references, plotting spectra, or modeling solvents.

### Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation.

- Computer ScienceThe Journal of chemical physics
- 2019

The results demonstrate that EA-/IP-ADC(n) (n = 2, 3) methods are efficient and accurate alternatives to widely used electronic structure methods for simulations of electron attachment and ionization properties.

### Generalized Many-Body Expanded Full Configuration Interaction Theory.

- PhysicsThe journal of physical chemistry letters
- 2019

It is argued that generalized MBE-FCI theory possesses an immense potential to yield near-exact correlation energies for molecular systems of unprecedented size, composition, and complexity in the years to come.

### Periodic Electronic Structure Calculations With Density Matrix Embedding Theory.

- PhysicsJournal of chemical theory and computation
- 2019

This work develops a periodic version of density matrix embedding theory, DMET, with which it is possible to perform electronic structure calculations on periodic systems, and compute the band structure of solid-state materials, and expects that periodic DMET can be a promising first principle method for strongly correlated materials.

### Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory.

- ChemistryJournal of chemical theory and computation
- 2019

The formulation of ab initio DMET is demonstrated in the computation of ground-state properties such as the total energy, equation of state, magnetic moment and correlation functions.

### Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory.

- ChemistryJournal of chemical theory and computation
- 2019

This work presents an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids and produces accurate spectral functions compared to both benchmark periodic coupled-cluster computations and experimental spectra.

### CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.

- Computer ScienceJournal of chemical theory and computation
- 2019

We present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and…

### Wannier90 as a community code: new features and applications.

- Computer ScienceJournal of physics. Condensed matter : an Institute of Physics journal
- 2019

New features, capabilities, and code development model of Wannier90 aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.

### Atoms in Molecules From Alchemical Perturbation Density Functional Theory.

- ChemistryThe journal of physical chemistry. B
- 2019

The results suggest that APDFT based AIMs enable meaningful, interesting, and counter-intuitive interpretations of chemical bonding and electron densities, as well as comparison to atomic energy estimates resulting from DFT trained neural network models and atomic basis set overlap within CCSD.