scholarly journals Comparative Performance of Exchange and Correlation Density Functionals in Determining Intermolecular Interaction Potentials of the Methane Dimer†

2007 ◽  
Vol 111 (38) ◽  
pp. 9586-9590 ◽  
Author(s):  
Sheng D. Chao ◽  
Arvin Huang-Te Li
Keyword(s):  
Intermolecular Interaction ◽  
Density Functionals ◽  
Interaction Potentials ◽  
Comparative Performance ◽  
Exchange And Correlation

scholarly journals Coulomb Energy Density Functionals for Nuclear Systems: Recent Studies of Coulomb Exchange and Correlation Functionals

2019 ◽  
Vol 223 ◽  
pp. 01044
Author(s):  
Tomoya Naito ◽  
Ryosuke Akashi ◽  
Gianluca Colò ◽  
Haozhao Liang ◽  
Xavier Roca-Maza
Keyword(s):  
Energy Density ◽  
Nuclear Force ◽  
Correlation Energy ◽  
Coulomb Energy ◽  
Density Functionals ◽  
Electron Systems ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Nuclear Systems ◽  
Exchange And Correlation

The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclearsystems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock energy with one adjustable parameter within a few dozen keV accuracy, whereas the correlation functionals are not directly applicable to nuclear systems due to the existence of the nuclear force.

AB INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF FULLERENE-FRAGMENTS SYSTEMS

2005 ◽  
Vol 04 (01) ◽  
pp. 49-58 ◽  
Author(s):  
YUKIUMI KITA ◽  
KEI WAKO ◽  
ISAMU OKADA ◽  
MASANORI TACHIKAWA
Keyword(s):  
Ab Initio ◽  
Intermolecular Interaction ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Cubic Phase ◽  
Molecular Orbital Calculations ◽  
Interaction Potentials ◽  
Basis Set Superposition Error ◽  
Intermolecular Distances

We have performed the ab initio molecular orbital calculations for combinations of the fullerene-fragments as the models of the nonbonding interaction of C 60 dimer at the preferred configurations in the simple cubic phase. The intermolecular interaction potentials have been calculated using several basis sets with MP2 level of the electron correlation energy and the basis set superposition error correction. The strong dispersion attractions that is dominant in the van der Waals interaction has been found for the combinations of the fullerene-fragments. The equilibrium intermolecular distances obtained are in good agreement with the corresponding experimental value. The repulsive region of the intermolecular interaction calculated by ab initio method is found to be express by an atom–atom interaction potential with an anisotropic exponential type repulsive term, which is less steep than the conventional Lennard–Jones type potential.

scholarly journals Generation of crystal structures using known crystal structures as analogues

2016 ◽  
Vol 72 (4) ◽  
pp. 530-541 ◽  
Author(s):  
Jason C. Cole ◽  
Colin R. Groom ◽  
Murray G. Read ◽  
Ilenia Giangreco ◽  
Patrick McCabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Single Component ◽  
Cambridge Structural Database ◽  
Shape Similarity ◽  
Interaction Potentials ◽  
Structural Database ◽  
The Many

This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes – sometimes they do, particularly for single-component structures. However, one does need to define what we mean bysimilarin both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.

Sign in / Sign up

Export Citation Format

Share Document