Density Functional Theory (DFT)
GPTKB entity
Statements (51)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum mechanical theory
|
| gptkbp:application |
quantum chemistry
solid-state physics molecular modeling materials design |
| gptkbp:approximations |
hybrid functionals
generalized gradient approximation (GGA) local density approximation (LDA) |
| gptkbp:basisFor |
electron density as fundamental variable
|
| gptkbp:computationalAdvantage |
lower computational cost than wavefunction methods
|
| gptkbp:contrastsWith |
wavefunction-based methods
|
| gptkbp:describes |
electronic structure of many-body systems
|
| gptkbp:field |
computational physics
condensed matter physics materials science theoretical chemistry |
| https://www.w3.org/2000/01/rdf-schema#label |
Density Functional Theory (DFT)
|
| gptkbp:keyTheorem |
gptkb:Kohn-Sham_equations
Hohenberg-Kohn theorem |
| gptkbp:limitation |
accuracy depends on exchange-correlation functional
|
| gptkbp:NobelPrizeYear |
Walter Kohn (1998, Chemistry)
|
| gptkbp:proposedBy |
gptkb:Walter_Kohn
gptkb:Pierre_Hohenberg |
| gptkbp:relatedConcept |
gptkb:Slater_determinant
gptkb:density_functional_theory gptkb:Born-Oppenheimer_approximation gptkb:Hartree-Fock_method gptkb:post-Hartree-Fock_methods gptkb:Kohn-Sham_orbitals gptkb:meta-GGA_functionals molecular orbitals many-body problem periodic boundary conditions band structure calculations pseudopotentials plane wave basis sets density matrix functional theory orbital-free DFT range-separated functionals self-consistent field (SCF) method spin density functional theory time-dependent DFT (TDDFT) |
| gptkbp:software |
gptkb:ABINIT
gptkb:CP2K gptkb:Gaussian gptkb:Quantum_ESPRESSO gptkb:VASP |
| gptkbp:uses |
electron density
|
| gptkbp:yearProposed |
1964
|
| gptkbp:bfsParent |
gptkb:CRYSTAL
|
| gptkbp:bfsLayer |
7
|