Theoretical and Computational Physics
28 Feb 2017



Theoretical and Computational Physics Software...

A Golden, computer generated Newton's cradle against a plain red background.
Name of Package
​​How to Access
​CASTEP is a general purpose electronic structure code, which uses density functional theory for calculating properties of materials from first principles. ​  CASTEP uses pseudopotentials, and the expansion of the single particle wave functions is done as a linear combination plane wave functions. ​​​​CASTEP can be used to simulate a wide range of properties of materials, including energetics, atomic structure, vibrational properties and electronic response properties. In particular, CASTEP has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, and Nuclear Magnetic Resonances. ​
The CASTEP code is available under a free of charge license to all UK academic research groups.   European academic research groups can obtain a source code license by paying a fee.  Industry and academic users from the rest of the world can purchase CASTEP as part of the Dassault Systèmes BIOVIA Materials Studio software from BIOVIA.​  For more information see the CASTEP webpage.

CRYSTAL is an electronic structure code that uses density-functional theory, Hartree-Fock and post-Hartree-Fock methods to calculate properties of molecules, slabs, polymers and crystals from first principles.  CRYSTAL is an all-electron code that does not require pseudo-potentials, can be applied to insulating and metallic materials and can be used to compute properties like band structures, phonons, IR and Raman tensors and optical responses. In particular, the code also provides various techniques for the analysis of charge density distributions and wave-functions. 

CRYSTAL uses a combination of local atomic orbitals to represent the electron density and wave-function. The atomic orbitals are expanded using a set of Gaussian functions, in terms of which most contributions to the total Hamiltonian are estimated analytically. The massively parallel version of the code (MPP CRYSTAL) can easily handle systems of tens of thousands of atoms.

CRYSTAL is distributed by the University of Turin in Italy (se​e CRYSTAL webpage​) and is available free of charge to UK academics. Prospective users are encouraged to contact us ( for information on how to obtain a license and support with code usage.

GS2 is a physics application, developed to study low-frequency turbulence in magnetized plasma. It is typically used to assess the micro-stability of plasmas produced in the laboratory and to calculate key properties of the turbulence which results from instabilities. It is also used to simulate turbulence in plasmas which occur in nature, such as in astrophysical and magnetospheric systems.  For more information see the GS2 wiki-page 
GS2 is actively maintained and supported by a team of developers and is freely available here​.

BOUT++ is a framework for writing fluid and plasma simulations in curvilinear geometries. It is intended to be quite modular, with a variety of numerical methods and time-integration solvers available. BOUT++ is primarily designed and tested with reduced plasma fluid models in mind, but it can evolve any number of equations, with equations appearing in a readable form.  For more information see BOUT++ webpage.
​BOUT++ is open source under the Lesser General Public License (LGPL), and is available on Github​. Several versions are available, and can be downloaded as a zip/tar file or​ using Git. 
​AbINS is a new generation of software used to interpret inelastic neutron scattering (INS) spectra.  AbINS uses the phonon data calculated by DFT programs, such as CASTEP and CRYSTAL, to generate an INS spectra of a powder sample, which makes it easier to establish a connection between theory and experiments. 
AbINS is implemented as a plugin to the neutron data analysis software Mantid, can handle systems with up to 200 atoms and can be used to plot S(Q, E) functions.  AbINS supports TOSCA and TOSCA-like instruments. For more information see Mantid​ webpage.
​AbINS is a open source plugin of the Mantid software and falls under the GNU General Public License version 3 or later.  AbINS and is available on Github.
MagresView is a visualization and post-processing tool developed to help Nuclear Magnetic Resonance (NMR) experimental scientists  make the best of ab-initio calculations. It provides a number of functionalities to plot NMR tensors in the form of ellipsoids or eigenvalues and can also produce basic NMR spectra. MagresView can also be used to create input files for spin dynamics simulation programs such as Simpson.
​​​MagresView is freely available to download at CCPForge and a live web version is available on the CCP-NC website​.

PRMAT (Inner region)
‘Inner region’ R-matrix electron-atom parallel (and earlier serial) scattering code.  PRMAT is used for electron atom collision data and it has applications in the areas of plasma, atmospheric and technological studies and astrophysics.  PRMAT is also  used to study atoms in laser pulses.  It acts as a baseline ‘starter’ code for the leading edge QUB Belfast RMT time-dependent Schrodinger equation package. 
​For information contact Martin Plummer (, the updated codes will soon be appearing on CCPForge.​
​Parallel and serial ‘outer region’ R-matrix electron scatter codes. PFARM is compatible with the UKRmol electron/positron molecule collisions package, which extends the applications of PFARM into the technological, atmospheric, astrophysical and bio-medical areas.  PFARM has been developed and demonstrated on large-scale HPC platforms, and has adaptations for GPU and Xeon Phi platforms. It is currently being made part of the PRACE Unified European Application Benchmark Suite.​​
​For information contact Martin Plummer, ( ​ PFARM is available here​.
​TIMEDELN (parallel version)
​A programme for the detection and parametrization of overlappi​ng resonances using the time-delay method.
​For information contact Martin Plummer, ( TIMEDELN is available in Computer Physics Communications.
​POSITRON package
​​A suite of codes to form explicitly correlated variational matrix elements, variational solutions and related leptonic wavefunctions for positron-H2, He Hbar or similar double-centre fixed-nuclear bound and continuum states. 
The POSITRON package has been used for Nottingham, Stockholm and STFC calculations of positron-H2 scattering and annihilation, plus atom-antiatom interactions.  These calculations have produced data that has been used by the ALPHA collaboration at CERN. 

​​For information contact Martin Plummer, ( ​

Contact: Montanari, Barbara (STFC,RAL,SC)