Density functional theory

Field
Subfield
Domain
OpenAlex	C152365726

Smeal faculty

• Eric P. Smith - score 1.9

Papers

• Designing meaningful density functional theory calculations in materials science—a primer (2004) - cites 426
• Nonequivalence of the generalized gradient approximations PBE and PW91 (2006) - cites 201
• First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices (2006) - cites 66