Support for the UKCP consortium
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
Publications
Chen J
(2013)
Quantum simulation of low-temperature metallic liquid hydrogen.
in Nature communications
Terranova U
(2013)
? Self-Consistent Field Method for Natural Anthocyanidin Dyes.
in Journal of chemical theory and computation
Iwaya K
(2013)
Half-filled orbital and unconventional geometry of a common dopant in Si(001)
in Phys. Rev. B
Iwaya K
(2013)
Half-filled orbital and unconventional geometry of a common dopant in Si(001)
in Physical Review B
Sinthiptharakoon K
(2014)
Investigating individual arsenic dopant atoms in silicon using low-temperature scanning tunnelling microscopy.
in Journal of physics. Condensed matter : an Institute of Physics journal
O'Rourke C
(2014)
Intrinsic Oxygen Vacancy and Extrinsic Aluminum Dopant Interplay: A Route to the Restoration of Defective TiO 2
in The Journal of Physical Chemistry C
Smith R
(2014)
Hydrogen adsorption and diffusion around Si(0 0 1)/Si(1 1 0) corners in nanostructures.
in Journal of physics. Condensed matter : an Institute of Physics journal
O'Rourke C
(2014)
DSSC anchoring groups: a surface dependent decision.
in Journal of physics. Condensed matter : an Institute of Physics journal
Monserrat B
(2015)
Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling
in Physical Review B
O'Rourke C
(2015)
Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation.
in The Journal of chemical physics
Schusteritsch G
(2016)
Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material.
in Nano letters
Monserrat B
(2016)
Hexagonal structure of phase III of solid hydrogen
in Physical Review B
Reilly AM
(2016)
Report on the sixth blind test of organic crystal structure prediction methods.
in Acta crystallographica Section B, Structural science, crystal engineering and materials
Pickard C
(2016)
Carbon nitride frameworks and dense crystalline polymorphs
in Physical Review B
Needs R
(2016)
Perspective: Role of structure prediction in materials discovery and design
in APL Materials
Smith RL
(2017)
Alane adsorption and dissociation on the Si(0 0 1) surface.
in Journal of physics. Condensed matter : an Institute of Physics journal
Brázdová V
(2017)
Exact location of dopants below the Si(001):H surface from scanning tunneling microscopy and density functional theory
in Physical Review B
Nelson J
(2017)
High-pressure phases of group-II difluorides: Polymorphism and superionicity
in Physical Review B
Hart M
(2017)
Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes.
in Angewandte Chemie (International ed. in English)
Shenton JK
(2017)
Effects of the Hubbard U on density functional-based predictions of BiFeO3 properties.
in Journal of physics. Condensed matter : an Institute of Physics journal
Murata K
(2017)
Atomic layer doping of Mn magnetic impurities from surface chains at a Ge/Si hetero-interface.
in Nanoscale
Martinez-Canales M
(2017)
Dirac cones in two-dimensional borane
in Physical Review B
Hart M
(2017)
Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes
in Angewandte Chemie
O'Rourke C
(2018)
Structural properties of silicon-germanium and germanium-silicon core-shell nanowires.
in Journal of physics. Condensed matter : an Institute of Physics journal
| Description | See Lead Organisation report for EP/K013564/1 |
| Exploitation Route | See Lead Organisation report for EP/K013564/1 |
| Sectors | Chemicals,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology |
| Title | AIRSS |
| Description | Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The concept was introduced in 2006 and its philosophy more extensively discussed in 2011. Random structures - or more precisely, random "sensible" structures - are generated and then relaxed to nearby local energy minima. Particular success has been found using density functional theory (DFT) for the energies, hence the focus on "ab initio" random structure searching. The sensible random structures are constructed so that they have reasonable densities, and atomic separations. Additionally they may embody crystallographic, chemical or prior experimental/computational knowledge. Beyond these explicit constraints the emphasis is on a broad, uniform, sampling of structure space. AIRSS has been used in a number of landmark studies in structure prediction, from the structure of SiH4 under pressure to providing the theoretical structures which are used to understand dense hydrogen (and anticipating the mixed Phase IV), incommensurate phases in aluminium under terapascal pressures, and ionic phases of ammonia. The approach naturally extends to the prediction clusters/molecules, defects in solids, interfaces and surfaces (interfaces with vacuum). The AIRSS package is tightly integrated with the CASTEP first principles total energy code. However, it is relatively straightforward to modify the scripts to use alternative codes to obtain the core functionality, and examples are provided. The AIRSS package is released under the GPL2 licence. |
| Type Of Technology | Software |
| Year Produced | 2017 |
| Impact | It appears that researcher are routinely using AIRSS. |
| URL | https://www.mtg.msm.cam.ac.uk/Codes/AIRSS |