Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

(2008) Xiancheng Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices

(2008) Stinne Høst et al.   JOURNAL OF CHEMICAL PHYSICS

A ground-state-directed optimization scheme for the Kohn–Sham energy

(2008) Stinne Høst et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

CO adsorption on transition metal clusters: Trends from density functional theory

(2008) Constantinos D. Zeinalipour-Yazdi et al.   SURFACE SCIENCE