CCP9 Supported Codes

CCP9 supports a series of community codes which are developed or used in the UK. The level of support ranges between financial support for running hands-on workshops to active code development, or methodological developments. The main codes are:

WANNIER90

Wannier90 is an open-source code for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials.

CASINO

CASINO is a computer program system for performing quantum Monte Carlo (QMC) electronic structure calculations

ONETEP

ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.

QUESTAAL

QUESTAAL is an all-electron full-potential electronic structure code based on the linearised muffin-tin orbital method (LMTO) and featuring various many-body perturbation theory (GW) techniques.

CRYSTAL

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations.

SPR-KKR

The SPR-KKR code, based on multiple scattering theory, gives access to the Greens function of both ordered and disordered systems, as well as layered systems, surfaces and clusters in real space.

OptaDOS

OptaDOS is a code for calculating optical, core-level excitation spectra along with full, partial and joint electronic density of states (DOS).

HUTSEPOT

HUTSEPOT is a multi-purpose multiple scattering code based on the KKR Green’s function method.

SIC-LMTO

LMTO based codes developed respectively in Daresbury and Aarhus, addressing the self-interaction correction in LDA.

CASTEP

CASTEP is an electronic structure code that uses density functional theory with a plane wave basis set to calculate the electronic properties of materials from first principles.