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Cost-effective composite methods for large-scale solid-state calculations.

L Donà1, J G Brandenburg, I J Bush

  • 1Dipartimento di Chimica, Università di Torino, NIS (Nanostructured Interfaces and Surfaces) Centre, Via P. Giuria 5, 10125 Torino, Italy. bartolomeo.civalleri@unito.it.

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Summary
This summary is machine-generated.

New density functional theory (DFT) methods (sol-3c) enable rapid electronic structure calculations for large systems, including solids and biomolecules. These efficient DFT approximations are suitable for high-throughput screening using standard computing resources.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Condensed matter physics

Background:

  • Density functional theory (DFT) methods are increasingly used for complex systems.
  • High computational cost limits DFT applications for large-scale material screening.
  • Existing DFT approximations require specialist high-performance computing (HPC) facilities.

Purpose of the Study:

  • To analyze the applicability and scaling of new simplified DFT methods (sol-3c) for large systems.
  • To extend DFT methods to solid-state calculations for light-element materials.
  • To enable efficient electronic structure calculations for large porous materials.

Main Methods:

  • Development and application of the sol-3c hierarchy of simplified DFT methods.
  • Implementation of hybrid functionals within the CRYSTAL17 code.
  • Testing on molecules (proteins, DNA) and crystals (porous systems).

Main Results:

  • The sol-3c DFT methods demonstrate applicability and favorable scaling for light-element molecules and crystals.
  • Efficient electronic structure calculations are achievable for large porous systems like metal-organic frameworks and nanoparticles.
  • Excellent performance is observed even with standard computing resources.

Conclusions:

  • The new sol-3c DFT methods provide a computationally efficient approach for large-scale material property screening.
  • These methods facilitate routine application to complex materials, including biomolecules and porous structures.
  • The CRYSTAL17 implementation enables accessible, large-scale DFT calculations without reliance on specialist HPC facilities.