Journal
PHYSICAL REVIEW LETTERS
Volume 111, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.106401
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Funding
- NSF [DMR08-54769, CHE-1110884, EPS-1003897]
- Louisiana Board of Regents
- Welch Foundation [C-0036]
- Deutsche Forschungsgemeinschaft [HA 5711/2-1]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1110884] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1305135] Funding Source: National Science Foundation
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Computationally efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.
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