Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory

2020 ◽  
Vol 153 (7) ◽  
pp. 074106
Author(s):  
Xi Xu ◽  
Yang Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Molecular Systems ◽  
Full Quantum ◽  
Orbital Density

Further developments in the local-orbital density-functional-theory tight-binding method

2001 ◽  
Vol 64 (19) ◽  
Author(s):  
James P. Lewis ◽  
Kurt R. Glaesemann ◽  
Gregory A. Voth ◽  
Jürgen Fritsch ◽  
Alexander A. Demkov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Tight Binding Method ◽  
Orbital Density

Can silylenes rival transition metal systems in bond-strengthening π-back donation? A computational investigation

2014 ◽  
Vol 50 (62) ◽  
pp. 8522-8525 ◽  
Author(s):  
Amrita Pal ◽  
Kumar Vanka
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Computational Investigation ◽  
Functional Theory ◽  
Silylene Complexes ◽  
Back Donation ◽  
Full Quantum

Full quantum chemical calculations with density functional theory (DFT) show that bond-strengthening back-donation to a π-diborene, recently discovered for transition metal systems (Braunschweig and co-workers, Nat. Chem., 2013, 5, 115–121), would be just as favored for Main Group silylene complexes.

Van der Waals forces in the local-orbital Density Functional Theory

2005 ◽  
Vol 70 (3) ◽  
pp. 355-361 ◽  
Author(s):  
M. A Basanta ◽  
Y. J Dappe ◽  
J Ortega ◽  
F Flores
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Functional Theory ◽  
Orbital Density

ATOMIC STRUCTURE STUDY OF THE Ag/MgO(100) SURFACE BY AN AB INITIO, TOTAL ENERGY MOLECULAR CLUSTER METHOD USING DENSITY FUNCTIONAL THEORY

1996 ◽  
Vol 03 (03) ◽  
pp. 1365-1375 ◽  
Author(s):  
LAURENT SPIESS
Keyword(s):  
Density Functional Theory ◽  
Total Energy ◽  
Ab Initio ◽  
Density Functional ◽  
Structure Study ◽  
Cluster Method ◽  
Molecular Cluster ◽  
Functional Theory ◽  
Molecular Systems ◽  
Coverage Dependence

The clean and Ag-covered MgO(100) surface is investigated by an all-electron, total energy, ab initio DMol molecular method (Density functional theory for Molecular systems). A large cluster of 100 atoms (including 50 oxygen and 50 magnesium) is built to represent the surface. A point charge embedding is used to investigate the electronic properties. The small relaxation of the surface, referred to as rumpling, is exhibited and shown to have barely no effect on the adsorption of Ag on the surface. The oxygen site is found to be the most stable for Ag atom adsorption, in good agreement with previous ab initio theoretical studies. The adsorption of a five-Ag-atom layer on the MgO(100) surface provides new and interesting results concerning the surface coverage dependence. We have used the unique ability of cluster methods to study the structural effects of the 3% mismatch at the Ag/MgO(100) interface, and we show that Ag atoms are likely to grow on the surface without epitaxy at low coverages.

Sign in / Sign up

Export Citation Format

Share Document