4 papers
Is there a density-gradient expansion for the electronic exchange energy?
John P. Perdew, Timo Lebeda, Rohan Maniar +3
An old but recurring question in ground-state density functional theory, relevant to the construction of density functional approximations, is the existence of a second-order gradi…
Balanced and broadly-normed meta-generalized gradient approximation
Yanyong Wang, Chandra Shahi, John P. Perdew +1
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient…
The isostructural alpha-gamma phase transition in cerium from the perspective of meta-generalized gradient approximations
Ashesh Giri, Chandra Shahi, Adrienn Ruzsinszky
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are cons…
Effect of Strain on the Band Gap of Monolayer MoS
Raj K. Sah, Hong Tang, Chandra Shahi +2
Monolayer molybdenum disulfide () under strain has many interesting properties and possible applications in technology. A recent experimental study examined the eff…