arXiv subjects

You-Sheng Lin

Publications and source records attributed to You-Sheng Lin.

3 recordsLinked to original sources

arXiv2012

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, omegaM06-D3 and omegaB97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to omegaB97X-D [Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615], omegaB97X-D3 (reoptimization of omegaB97X-D with improved dispersion corrections) is shown to be superior for non-bonded interactions, and similar in performance for bonded interactions, while omegaM06-D3 is shown to be superior for general applications.

physics.chem-ph↗

arXiv2012

Assessment of density functional approximations for the hemibonded structure of water dimer radical cation

Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radical cation (H2O)2+ into the correct fragments: H2O and H2O+. Consequently, the binding energy of the hemibonded structure (H2O)2+ is not well-defined. For a comprehensive comparison of different functionals for this system, we propose three criteria: (i) The binding energies, (ii) the relative energies between the conformers of the water dimer radical cation, and (iii) the dissociation curves predicted by different functionals. The long-range corrected (LC) double-hybrid functional, omegaB97X-2(LP) [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2009, 131, 174105.], is shown to perform reasonably well based on these three criteria. Reasons that LC hybrid functionals generally work better than conventional density functionals for hemibonded systems are also explained in this work.

physics.chem-ph↗

arXiv2012

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections. Our resulting functional, omegaM05-D, is shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, equilibrium geometries, frontier orbital energies, fundamental gaps, and excitation energies. In addition, we present three new databases, IP131 (131 ionization potentials), EA115 (115 electron affinities), and FG115 (115 fundamental gaps), consisting of experimental molecular geometries and accurate reference values, which will be useful in the assessment of the accuracy of density functional approximations.

physics.chem-ph↗