PLATO (computational chemistry)
 | |
| Initial release | α |
|---|---|
PLATO (Package for Linear-combination of ATomic Orbitals) is a suite of programs for electronic structure calculations originally designed and written by Andrew Horsfield and Steven Kenny, but now with contributions from others. It receives its name from the choice of basis set (numeric atomic orbitals) used to expand the electronic wavefunctions.
PLATO is a general purpose electronic structure code for the efficient modelling of materials. The methods it includes are tight binding (both orthogonal and non-orthogonal, allowing for monopole charges and electron spin), and density functional theory (both in the local-density approximation and the generalized gradient approximation). The program can be applied to systems with periodic boundary conditions in three dimension (crystals) and those with none (molecules). [1] [2] [3] [4]
Theory
How PLATO works
Generating Basis Sets
The first step before performing a simulation is to build the set of functions (basis sets) out of which we will construct the electronic wave functions. Many possibilities exist. PLATO uses the wavefunctions from atoms. Once we have these functions, we must perform integrals of the Hamiltonian that describes the electrons. The procedure is summarised in the following flowchart:
How PLATO does a calculation
How PLATO does its calculations is summarised in the following flow chart:
More information can be found in several papers. [5] [6] [7]
Applications of PLATO
The choice of basis set makes Plato particularly suitable for certain problems, notably condensed matter systems with lots of empty space (such as surfaces) and metals. Some examples of its use so far are listed below.
Metals
Point defects in transition metals
Density functional theory calculations have been performed to study the systematic trends of point defect behaviours in bee transition metals[8].
Surfaces
Interaction of C-60 molecules on Si(100)
The interactions between pairs of C-60 molecules adsorbed upon the Si(100) surface have been studied via a series of DFT calculations[9].
See also
References
- ^ Nguyen-Manh D, Horsfield AP, Dudarev SL PHYSICAL REVIEW B 73 (2006) 020101 "Self-interstitial atom defects in bcc transition metals: Group-specific trends" doi:10.1103/PhysRevB.73.020101
- ^ Smith R, Kenny SD, Sanz-Navarro CF, Belbruno JJ JOURNAL OF PHYSICS-CONDENSED MATTER 15 (2003) S3153-S3169 "Nanostructured surfaces described by atomistic simulation methods"
- ^ Sanville EJ, Vernon LJ, Kenny SD, Smith R , Moghaddam Y , Browne C, Mulheran P PHYSICAL REVIEW B 80 (2009) S3153-S3169"Surface and interstitial transition barriers in rutile (110) surface growth" doi:10.1103/PhysRevB.80.235308
- ^ Gilbert CA, Smith R, Kenny SD, Murphy ST, Grimes RW, Ball JA JOURNAL OF PHYSICS-CONDENSED MATTER 21 (2009) S3153-S3169"A theoretical study of intrinsic point defects and defect clusters in magnesium aluminate spinel" doi:10.1088/0953-8984/21/27/275406
- ^ Kenny, S.D. Horsfield, A. P. COMPUTER PHYSICS COMMUNICATIONS 180 2616-2621 (2009) "Plato: A localised orbital based density functional theory code" doi:10.1016/j.cpc.2009.08.006"
- ^ Horsfield AP PHYSICAL REVIEW B 56 (1997) 6594-6602 "Efficient ab initio tight binding"
- ^ Kenny SD, Horsfield AP, Fujitani H PHYSICAL REVIEW B 18 (2000) S3153-S3169 "Transferable atomic-type orbital basis sets for solids"
- ^ Nguyen-Manh D , Dudarev SL, Horsfield AP JOURNAL OF NUCLEAR MATERIALS 367 (2007) 257-262 "Systematic group-specific trends for point defects in bcc transition metals: An ab initio study" doi:10.1016/j.jnucmat.2007.03.006
- ^ King DJ, Frangou PC, Kenny SD SURFACE SCIENCE 603 (2009) 676-682 "Interaction of C-60 molecules on Si(100)" doi:10.1016/j.susc.2008.12.035