Density functional theory of atoms and molecules

Density functional theory of atoms and molecules Robert G. Parr, Yang Weitao
Publisher: Oxford University Press, USA

Ball-and-stick model of pentacene (top). DFT-D and DFT-D2 energy corrections consider all pairs of atoms while DFT-D3 also consider triplets of atoms to account for three-body effects. AFM image of pentacene using a CO-modified tip (bottom). But they also performed density functional theory calculations, which confirmed that the pentacene images were what they should have seen. CP2k - atomistic and molecular simulations of solid state, liquid, molecular and biological systems. CPMD - Quantum chemistry, ab initio molecular dynamics. The DFT models are used to understand how changes at the atomic and molecular levels influence behaviors we can see and touch. For example, how does the behavior of water molecules and sulfur oxide impact the creation of acid rain? The atomic structure of pentacene. GAMESS(UK) Espresso (PWscf) - Plane-Wave Self-Consistent Field DFT code (startup.f90 change integer, external iargc into integer, intrinsic iargc). GAMESS(US) - The General Atomic and Molecular Electronic Structure System ( GAMESS) is a general ab initio quantum chemistry package. Researchers use atomic force microscopy to image the chemical structure of the small molecule pentacene, with atomic resolution.