Density Functional Theory

URI: https://gptkb.org/entity/Density_Functional_Theory

GPTKB entity

Statements (60)

Predicate	Object
gptkbp:instanceOf	gptkb:logic
gptkbp:abbreviation	gptkb:DFT
gptkbp:application	molecular structure calculation solid-state physics material science chemical reactivity band structure calculation
gptkbp:basisFor	gptkb:Hohenberg-Kohn_theorems gptkb:Kohn-Sham_equations
gptkbp:citation	gptkb:Hohenberg,_P.;_Kohn,_W._(1964)._Inhomogeneous_Electron_Gas._Phys._Rev._136,_B864. gptkb:Kohn,_W.;_Sham,_L.J._(1965)._Self-Consistent_Equations_Including_Exchange_and_Correlation_Effects._Phys._Rev._140,_A1133.
gptkbp:computationalAdvantage	lower computational cost than wavefunction methods
gptkbp:field	computational chemistry quantum mechanics
gptkbp:focusesOn	electron density
gptkbp:hasConcept	gptkb:Kohn-Sham_orbitals gptkb:self-consistent_field_(SCF)_procedure exchange-correlation energy energy is a functional of electron density electron density uniquely determines ground state properties
https://www.w3.org/2000/01/rdf-schema#label	Density Functional Theory
gptkbp:limitation	accuracy depends on functional choice struggles with strongly correlated systems struggles with van der Waals interactions
gptkbp:NobelPrizeYear	Walter Kohn (1998 Nobel Prize in Chemistry)
gptkbp:notableFunctional	gptkb:PBE gptkb:B3LYP gptkb:GGA_(Generalized_Gradient_Approximation) gptkb:HSE06 gptkb:LDA_(Local_Density_Approximation) gptkb:M06 gptkb:meta-GGA_functionals gptkb:SCAN hybrid functionals
gptkbp:proposedBy	gptkb:Walter_Kohn gptkb:Pierre_Hohenberg
gptkbp:relatedTo	gptkb:Hartree-Fock_method gptkb:post-Hartree-Fock_methods
gptkbp:software	gptkb:CP2K gptkb:Gaussian gptkb:ORCA gptkb:Quantum_ESPRESSO gptkb:VASP
gptkbp:type	ab initio method quantum chemical method
gptkbp:usedBy	gptkb:engineer chemists materials scientists physicists
gptkbp:uses	gptkb:density_functional_theory approximate functionals
gptkbp:yearProposed	1964
gptkbp:bfsParent	gptkb:Q-Chem gptkb:TDDFT gptkb:Quantum_Chemistry gptkb:NWChem gptkb:Hartree-Fock_method gptkb:Gaussian_computational_chemistry_software gptkb:Gaussian_software
gptkbp:bfsLayer	6