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Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory (DFT), by number of atoms?

Edit: For the purposes of intellectual curiosity, please feel free to answer with unusually "large" DFT calculations even if it's not the largest. Other quantum-chemical methods beyond DFT are also encouraged.

Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory (DFT), by number of atoms?

Edit: For the purposes of intellectual curiosity, please feel free to answer with unusually "large" DFT calculations even if it's not the largest. Other quantum-chemical methods beyond DFT are also encouraged.

Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory (DFT), by number of atoms?

Edit: For the purposes of intellectual curiosity, please feel free to answer with unusually "large" DFT calculations even if it's not the largest.

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Andrew Rosen
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Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory (DFT), by number of atoms?

Edit: For the purposes of intellectual curiosity, please feel free to answer with unusually "large" DFT calculations even if it's not the largest. Other quantum-chemical methods beyond DFT are also encouraged.

Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory, by number of atoms?

Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory (DFT), by number of atoms?

Edit: For the purposes of intellectual curiosity, please feel free to answer with unusually "large" DFT calculations even if it's not the largest. Other quantum-chemical methods beyond DFT are also encouraged.

Source Link
Andrew Rosen
  • 7.4k
  • 1
  • 26
  • 56

What is the largest material that has been studied using density functional theory?

Quantum-chemical calculations are quite expensive with a cost that scales greatly with the number of atoms in the system. What is the largest material that has been modeled using density functional theory, by number of atoms?