Version 4.0

1 Preamble and DefinitionThe GOLLUM2 program has been devised for general use in research within the academic community. Some conditions have been defined for the use, distribution and modification of GOLLUM2. These are considered fair by the authors and are common practice within the academic community.

The GOLLUM2 “Copyright Holders” are:

Jaime Ferrer: Universidad de Oviedo*

Colin J. Lambert: University of Lancaster‡

Hatef Sadeghi: University of Warwick+

Victor M. Garcia-Suarez: Universidad de Oviedo*

Steven W. D. Bailey: University of Lancaster‡

The GOLLUM2 team comprising currently-active “Authors” is: Jaime Ferrer; Hatef Sadeghi; David Visontai; Victor M. Garcia-Suarez; Sara Sangtarash and Steven W. D. Bailey.

Past authors include: Laszlo Oroszlany; David Zs. Manrique; Iain Grace; Ruben Rodriguez-Ferradas; Katalin Gillemot; Laith A. Algharagholy; Zain Al-Milli.

The “Copyright Holder” of the GOLLUM2 Package are the valid “Distributors”. The “Licensee” is the person (not the institution) to whom the GOLLUM2 Package is distributed (under the terms of this License) by the Distributors. The Licensee is bound by this agreement. The “GOLLUM2 Package” is the suite of software, including the GOLLUM2 code itself, but also all other software, documentation, scripts, and ancillary support material distributed as a single entity. This Licence covers the entirety of the GOLLUM2 Package.

2 No WarrantyThere is no warranty for any part of the GOLLUM2 Package. The GOLLUM2 Package is provided without warranty of any kind, either express or implied, including but not limited to the implied warranties of merchantability or fitness for a particular purpose. In no event shall the Distributors be liable for any direct, indirect, incidental, special, exemplary, or consequential damages (including, but not limited to, procurement of substitute goods or services; loss of use, data, or profits; or business interruption) however caused and on any theory of liability, whether in contract, strict liability, or tort (including negligence or otherwise) arising in any way out for the use of this software, even if advised of the possibility of such damage. The entire risk as to the quality or performance of the program, or any action the Licensee may take based on the output of any part of the GOLLUM2 Package, is with the Licensee.

3 Grant and LimitationsThe Licensee is hereby provided with a non-exclusive, royalty-free right to use any part of the GOLLUM2 Package, and to display, publish, perform, or otherwise use results obtained by use of the GOLLUM2 Package in any form. The use of the GOLLUM2 Package under the present Licence is restricted solely to academic institutions (including universities and non-military public research laboratories) and for academic purposes, i.e. leading to open publication of results, with neither withholding of information nor intentional delay in publication. Notwithstanding these general definitions, the Copyright Holders reserve the exclusive right to determine what purposes and institutions are eligible for using the GOLLUM2 Package under this Licence, and to withhold the right to use the GOLLUM2 Package. Further, the Copyright Holders reserve the right to revoke the Licence (by 30 days notice in writing) where they have reasonable evidence to believe that their original decision to grant the licence was incorrect, or changes of Licensee, institution and/or use being made of the GOLLUM2 Package render use of this Licence no longer valid.The Licensee is subject to the following restrictions:

3.1. In any paper or other academic publication containing results wholly or partially derived from the use of the GOLLUM2 Package, the following paper must be cited:

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport, Jaime Ferrer, Colin J. Lambert, Victor M. Garcia-Suarez, David Zs. Manrique, David Visontai, Laszlo Oroszlany, R. Rodriguez-Ferradas, Iain Grace, Steven W. D. Bailey, Katalin Gillemot, Hatef Sadeghi and Laith A. Algharagholy, New Journal of Physics, 16, 093029 (2014). doi:10.1088/1367-2630/16/9/093029

3.2. If the GOLLUM2 Package used wholly or partially to perform phonon related calculations, in addition to the above paper, the following paper must be cited:

Oligoyne molecular junctions for efficient room temperature thermoelectric power generation, Hatef Sadeghi, Sara Sangtarash, and Colin J. Lambert, Nano Letters, 15(11), 7467 (2015). doi: 10.1021/acs.nanolett.5b03033

3.3. Other papers relevant to the GOLLUM2 Package and method should be cited as best scientific practice dictates.

3.4. Licensees are required to send to the Authors the reference of any publication containing results wholly or partially derived from the results of use of the GOLLUM2 Package. The above-mentioned right to use the GOLLUM2 Package extends to the members of the research group of the Licensee as long as the use is in collaboration with the Licensee leading to co-authored publication(s).

4 SupportThe present Licence does not imply support services of any kind to the Licensee by the Distributors, including, but not limited to, installation, compilation and use of the software in the GOLLUM2 Package.

5 ModificationLicensees are permitted to modify the GOLLUM2 package for their own private use; in any paper containing results wholly or partially derived from the use of a modified version of GOLLUM2, the authors are required to state that a privately modified version of GOLLUM2 is used, and satisfy the conditions of use stated in paragraph above.The Authors encourage Licensees to submit their modifications of the GOLLUM2 Package to them, so that the GOLLUM2 Package does not fork, and furthermore so that the GOLLUM2 Package can be improved for all users. Licensees can thereby benefit from the all developments of GOLLUM2.To this end, the Copyright Holders wish to encourage Licensees to make any such modifications to the GOLLUM2 Package in as modular a fashion as possible: for example, interacting via files, or via well-defined interface calls. This permits maintenance of these modifications as a separate entity in many cases, and may allow their separation from GOLLUM2 and distribution as a separate piece of software: in which case, such separable software is not subject to this Licence, and its creators are free to choose the licensing terms they desire.However, if a given modification must be incorporated directly into the GOLLUM2 Package, the creator(s) of any such modifications must provide a perpetual royalty-free, irrevocable licence to the Copyright Holders, to further modify their modifications (the “Contributed Code”) as may prove necessary for the future development of GOLLUM2, and to distribute the ”Contributed Code” (in its original or any later modified form) as part of the GOLLUM2 Package.The Authors, in the interests of maintaining the efficiency of the GOLLUM2 Package and the modularity of its code base, actively encourage all those considering modifications to the GOLLUM2 Package to discuss their planned modifications with the Copyright Holders beforehand.

6 RedistributionThe Copyright Holders reserve the exclusive right to distribute the GOLLUM2 Package. Licensees have no right to distribute the GOLLUM2 Package, a modified or alternative version thereof, or any other program making direct use of parts of the GOLLUM2 Package, without the prior written consent of the Copyright Holders.

7 All Other RightsAll other rights not explicitly mentioned in this document are reserved. In particular, the Authors reserve all rights to resolve any and all conflicts arising in the development and distribution policies of the GOLLUM2 Package.All Licensees, receiving the GOLLUM2 Package for any purpose, accept all the conditions in this Licence by signing below. All Licensees, receiving the GOLLUM2 Package that accepted “GOLLUM ACADEMIC LICENCE, Version 1.0” or “GOLLUM ACADEMIC LICENCE, Version 2.0” or “GOLLUM ACADEMIC LICENCE, Version 3.0” Licences by signing, accept all the conditions in this Licence.This Licence takes effect when a copy of this document (previously signed and dated by the prospective Licensee and sent to the Copyright Holders) is returned counter-signed by one of the Copyright Holders to the Licensee, and not before.Without a valid License, a prospective Licensee does not have the right to use or modify the GOLLUM2 Package. Everyone is permitted to copy and distribute verbatim copies of this Licence document, but changing it is not permitted.

*Department of Physics, University of Oviedo, 33007, Asturias, Spain ‡Physics Department, Lancaster University, LA1 4YB, Lancaster, United Kingdom +School of Engineering, University of Warwick, CV4 7AL Coventry, United Kingdom

GOLLUM2 ACADEMIC LICENCE, Version 4.0 - Feb 2020