DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals

TL;DR

DoNOF 2.0 is an enhanced open-source software for natural orbital functional calculations, now supporting excited states, molecular dynamics, nonlinear optical properties, and improved algorithms, facilitating advanced electronic structure research.

Contribution

This work introduces DoNOF 2.0 with new features like excited-state calculations, molecular dynamics, and nonlinear optical response evaluation, representing significant advancements over previous versions.

Findings

Supports excited-state computations and molecular dynamics.

Enables evaluation of nonlinear optical properties.

Improved optimization algorithms and multi-node support.

Abstract

In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release incorporates improved optimization algorithms, capabilities for excited-state computations, support for ab initio molecular dynamics, and integration with the libcint library. DoNOF 2.0 also extends its property toolbox by enabling the evaluation of nonlinear optical responses, including static polarizabilities and higher-order hyperpolarizabilities via a finite-field Romberg-Richardson scheme. Program Summary [Title: DoNOF; Developer's repository link: http://github.com/DoNOF/; Program's Manual link: https://donof.readthedocs.io/; Licensing provisions: GPLv3; Programming language: Fortran; additional implementations available in Python (PyNOF) and Julia (DoNOF.jl); Multinode capability: Support for distributed execution through a hybrid OpenMPI and OpenMP implementation]