Computational tools and links
Quantum transport code: Gollum
Link to download Gollum
GOLLUM1: https://files.warwick.ac.uk/hatefsadeghi/files/gollum-1.1.2.tar.gzLink opens in a new window
GOLLUM2: https://files.warwick.ac.uk/hatefsadeghi/files/Gollum2.tar.gzLink opens in a new window
By downloading the code you agree with Gollum licence terms and conditions available hereLink opens in a new window.
To stay updated with the recent GOLLUM development, register in the GOLLUM mailing list from hereLink opens in a new window.
DFT codes
The following list is a short list of papular density-functional theory based electronic structure codes, a full list can be found here: DFT codes documentationLink opens in a new window
Periodic codes
- Local orbital basis codes
SIESTALink opens in a new window - numerical atom-centered basis pseudopotential code
SIESTA 4.1-b4 manualLink opens in a new window
FHI-AIMSLink opens in a new window - (commercial license) full potential, all-electron, numerical orbitals
- Plane wave and related (real space, wavelet, etc.) methods
CASTEPLink opens in a new window
Quantum-EspressoLink opens in a new window - GPL
CP2KLink opens in a new window - GPL (mixed basis DFT)
GPAWLink opens in a new window - GPL - real-space multigrid PAW code
Molecular codes
Other software
Molecule editor and visualizer
ChemDraw Pro with Warwick licence: go to https://warwick.ac.uk/services/its/servicessupport/software/list/ and search for ChemDraw
Marvin: https://chemaxon.com/products/marvinLink opens in a new window
Jmol: http://jmol.sourceforge.net/Link opens in a new window
Avogadro: https://avogadro.cc/Link opens in a new window
Xcrysden: http://www.xcrysden.org/ (To install in Windows, you can use Cygwin)
Connecting to HEC
From windows using WinSCP: https://winscp.net/eng/download.phpLink opens in a new window
From Linux: use ssh from terminal to connect to HEC. Use sshfs to mount storage in your Linux distribution
Programming
Matlab with Warwick academic licence: https://warwick.ac.uk/services/its/servicessupport/software/list/matlab/accessmatlabLink opens in a new window
A short tutorial for programming with Matlab can be found in: https://warwick.ac.uk/fac/sci/eng/eso/taught_msc_students/matlab/Link opens in a new window
Python: https://www.python.org/Link opens in a new window
Linux
Tutorial to basic Linux commands: https://ubuntu.com/tutorials/command-line-for-beginners#1-overviewLink opens in a new window
Ubuntu: https://ubuntu.com/Link opens in a new window
virtualbox for running Ubuntu in Windows: https://www.virtualbox.org/Link opens in a new window
Reference tools
Mendeley: https://www.mendeley.comLink opens in a new window
Document editing
MS Office: go to https://warwick.ac.uk/services/its/servicessupport/software/list/ Link opens in a new windowand search for MS Office
Latex: https://www.xm1math.net/texmaker/Link opens in a new window
Overleaf, online LaTeX editor: http://www.overleaf.comLink opens in a new window