Modern methods and algorithms of quantum chemistry

By J. Grotendorst. 2000

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Molecular and Mesoscale Simulation Methods for Polymer Materials (2002, methodology): “Although the use of density functional techniques to perform this task is growing (84), the generally employed methods (206–210) are perturbative calculations of the Moeller-Plesset type.”
Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework (2003, methodology): “Together with the Car–Parrinello [20] method plane waves were recognized as an alternative basis set not only in solid state calculations but also for problems in chemistry [21].”
QM/MM Methods for Biological Systems (2006, methodology): “In the charge-shift scheme of Sherwood and coworkers [21, 103, 116, 117], the charge of M1 is distributed evenly over the M2 atoms.”
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia (2003, background): “…the form in Eq.~1! up to fourth order in m, we obtain 15 linear coefficients~because of having exchange, like-spin and opposite-spin correlation!, which are easily parametrized by minimizing an error functionV, which is constructed out of the sum of three components V5( m nE wm~Em exact2Em KS!”