Search Results for "chemistry"

Fermi.jl is a quantum chemistry framework written in pure Julia. This code is developed at the Center for Computational Quantum Chemistry at the University of Georgia under the supervision of Dr. Justin M. Turney and Prof. Henry F. Schaefer. This work is supported by the U.S. National Science Foundation under grant number CHE-1661604. Fermi focuses on post Hartree--Fock methods.

HomotopyContinuation.jl is a Julia package for solving systems of polynomial equations by numerical homotopy continuation. Many models in the sciences and engineering are expressed as sets of real solutions to systems of polynomial equations. We can optimize any objective whose gradient is an algebraic function using homotopy methods by computing all critical points of the objective function. An important special case is when the objective function is the euclidean distance to a given point....

...The repository organizes tools and libraries into domain-specific categories, including mathematics, statistics, machine learning, artificial intelligence, biology, chemistry, physics, earth sciences, and supercomputing. It also covers practical areas such as build automation, databases, APIs, computer graphics, and utilities, offering a structured reference for both academic and applied work. While the primary focus is on Python, some entries also highlight resources implemented in other languages like Julia, R, Go, and Java. ...