density functional theory

URI: https://gptkb.org/entity/density_functional_theory
GPTKB entity
Statements (35)
Predicate Object
gptkbp:instanceOf gptkb:logic
gptkbp:alternativeName exchange-correlation_functional
gptkbp:alternativeTo gptkb:Hartree-Fock_method
gptkb:post-Hartree-Fock_methods
gptkbp:application materials science
surface science
drug design
molecular modeling
gptkbp:approximations gptkb:generalized_gradient_approximation
gptkb:local_density_approximation
hybrid functionals
gptkbp:basisFor gptkb:Hohenberg-Kohn_theorems
gptkb:Kohn-Sham_equations
gptkbp:describes electronic structure
gptkbp:field computational chemistry
condensed matter physics
quantum mechanics
https://www.w3.org/2000/01/rdf-schema#label density functional theory
gptkbp:NobelPrizeYear gptkb:Walter_Kohn
1998
Chemistry
gptkbp:proposedBy gptkb:Walter_Kohn
gptkb:Pierre_Hohenberg
gptkbp:relatedConcept gptkb:Slater_determinant
gptkb:density_functional_theory
many-body problem
gptkbp:software gptkb:Gaussian
gptkb:ORCA
gptkb:Quantum_ESPRESSO
gptkb:VASP
gptkbp:uses electron density
gptkbp:yearProposed 1964
gptkbp:bfsParent gptkb:Hartree–Fock_method
gptkb:Computational_Materials_Design
gptkbp:bfsLayer 4