PLATO (computational chemistry)

From Wikipedia, the free encyclopedia
Jump to: navigation, search
PLATO
Plato-logo.gif
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 code, written in C, for the efficient modelling of materials. It is primarily a tight binding code (both orthogonal and non-orthogonal, allowing for monopole charges and electron spin), but also performs calculations using 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[edit]

How PLATO works[edit]

Generating Basis Sets[edit]

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.

How PLATO does a calculation[edit]

How PLATO does its calculations is summarised in several papers. [5] [6] [7] [8]

Applications of PLATO[edit]

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[edit]

  • 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.[9]

Surfaces[edit]

  • Interaction of C60 molecules on Si(100):The interactions between pairs of C60 molecules adsorbed upon the Si(100) surface have been studied via a series of DFT calculations.[10]

See also[edit]

References[edit]

  1. ^ 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
  2. ^ 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"
  3. ^ 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
  4. ^ 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
  5. ^ Horsfield AP, PHYSICAL REVIEW B 56 (1997) 6594-6602 "Efficient ab initio tight binding"
  6. ^ Kenny SD, Horsfield AP, Fujitani H, PHYSICAL REVIEW B 18 (2000) S3153-S3169 "Transferable atomic-type orbital basis sets for solids"
  7. ^ Kenny SD, Horsfield AP, COMPUTER PHYSICS COMMUNICATIONS 180 2616-2621 (2009) "Plato: A localised orbital based density functional theory code" doi:10.1016/j.cpc.2009.08.006"
  8. ^ Soin P, Horsfield AP, Nguyen-Manh D, COMPUT PHYS COMMUN, 182 1350-1360 (2011) "Efficient self-consistency for magnetic tight binding" doi:10.1016/j.cpc.2011.01.030
  9. ^ 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
  10. ^ King DJ, Frangou PC, Kenny SD SURFACE SCIENCE 603 (2009) 676-682 "Interaction of C60 molecules on Si(100)" doi:10.1016/j.susc.2008.12.035

External links[edit]