Browsing by Author "Yang, Weitao"
Now showing items 1-7 of 7
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Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
(J Chem Phys, 2010-02-07)Based on Pulay's direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan-Hall (ARH) energy function, ... -
Conductive junctions with parallel graphene sheets.
(J Chem Phys, 2010-03-21)The establishment of conductive graphene-molecule-graphene junction is investigated through first-principles electronic structure calculations and quantum transport calculations. The junction consists of a conjugated molecule ... -
Efficient construction of nonorthogonal localized molecular orbitals in large systems.
(J Phys Chem A, 2010-08-26)Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs). The most compact representation is provided by nonorthogonal localized ... -
Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.
(J Phys Chem B, 2010-03-04)Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction ... -
Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.
(Phys Chem Chem Phys, 2010-01-14)Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of ... -
Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.
(J Chem Phys, 2010-10-28)It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states ... -
Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers.
(J Chem Phys, 2010-06-21)The ground state structure of C(4N+2) rings is believed to exhibit a geometric transition from angle alternation (N < or = 2) to bond alternation (N > 2). All previous density functional theory (DFT) studies on these molecules ...
