PLATO (computational chemistry)

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PLATO
Plato-logo.gif
Stable release
0.9.2
Operating system Linux / MacOS
License Specific to this program.
Website [1]

PLATO (Package for Linear-combination of ATomic Orbitals) is a suite of programs for electronic structure calculations. 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 now a tight binding code (both orthogonal and non-orthogonal), allowing for multipole charges and electron spin. The current focus is on Density Functional Tight Binding. The program can be applied to systems with periodic boundary conditions in three dimension (crystals), as well as clusters and molecules. [1] [2] [3] [4]

How PLATO works[edit]

How PLATO used to perform Density Functional Theory, and which still applies to how the Density Functional Tight Binding integral tables are built, is summarized in several papers: [5] [6] [7]

The way it now performs tight binding is summarized in the following papers [8] [9]

Applications of PLATO[edit]

Some examples of its use 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.[10]

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.[11]

Molecules[edit]

  • Efficient local-orbitals based method for ultrafast dynamics: The evolution of electrons in molecules under the influence of time-dependent electric fields is simulated. [12]

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. ^ Boleininger M, Guilbert AAY and Horsfield AP, JOURNAL OF CHEMICAL PHYSICS, 145 144103 (2016) "Gaussian polarizable-ion tight binding" doi:10.1063/1.4964391
  10. ^ 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
  11. ^ 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
  12. ^ Boleininger M, Horsfield AP, JOURNAL OF CHEMICAL PHYSICS 147 (2017) 044111 "Efficient local-orbitals based method for ultrafast dynamics" doi:10.1063/1.4995611

External links[edit]