Thanks to decades of developments and countless theoretical, methodological and algorithmic advances, many of them published in The Journal of Chemical Physics, the electronic structure community now has a wonderfully diverse arsenal of software packages available for performing calculations on molecules and materials. The calculations that can be performed with these packages range from high level predictions of the ground and excited electronic states of gas phase molecules, to “ab initio molecular dynamics” simulations of condensed phase materials, to the calculation of spectroscopic properties and experimental observables. Results from these codes have transformed our understanding of molecules and materials, have helped to guide the development of new materials, and to interpret and understand countless experimental results. The purpose of this Special Topic is to provide a single volume overview of some of the available electronic structure packages, of their functionalities, and of what makes each package unique.
We envisage that the contributed articles will include a brief summary of the unique theory that underlies each package, of its main capabilities, and some discussion of its weaknesses — including a discussion of the systems for which the code is suited and those for which it is not. It would also be interesting to see some carefully selected showcase applications that illustrate unique capabilities, and to hear about recent, current, and future areas of development. Discussion of software development strategies is also welcome.
Topics covered include, but are not limited to:
- Quantum chemistry
- Electronic structure theory
- Electronic structure packages
- Software tools
University College London
David E. Manolopoulos
University of Oxford
Todd J. Martínez
Georgia Institute of Technology
How to Submit:
- Please submit through the online submission system.
- Under manuscript type → select Article or Communication, as appropriate
- Under manuscript information → Title/Abstract → select “Invited Submission: No”.
- Under manuscript information → Manuscript classification → select “Special Topic: Yes” and choose “Electronic Structure Software” from the list that appears.