.png){kind=icon}
Return
More accurate generalized gradient approximation for solids
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevB.73.235116.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
We present a nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof (PBE) GGA. The functional is based on a diffuse radial cutoff for the exchange hole in real space, and the analytic gradient expansion of the exchange energy for small gradients. There are no adjustable parameters, the constraining conditions of PBE are maintained, and the functional is easily implemented in existing codes.
Keywords:
PHASE-TRANSITIONS
EXCHANGE ENERGY
PRINCIPLES
BATIO3
PBTIO3
FERROELECTRICITY
ORIGIN
KNBO3
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W
Organization
No organization information available
Cited Papers
Generalized gradient approximation for the exchange-correlation hole of a many-electron system.png)
PHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAIShareSaveDensity functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changesPHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
ShareSaveShareSaveShareSaveStriatal Dopamine Release after Amphetamine or Nerve Degeneration Revealed by Rotational Behaviour
PREAI
ShareSaveSoC Balancing of Different Energy Storage Systems in DC Microgrids Using Modified Droop Control
PREAI
ShareSaveShareSaveImproved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsPHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAIShareSaveShareSave
View more