Hi Everyone,
Please note the change in time of the group meeting to tomorrow at 10:30 am.
This week, Martin will be giving us group meeting. Please see below for his
abstract.
Jennifer
---------------------------
Accurate treatment of the long-range electron correlation energy, including
dispersion, is essential for describing the structure, dynamics, and
function of a wide variety of systems. Among the most accurate treatments
of dispersion is the range-separated many-body dispersion (MBD@rsSCS)
method [A. Ambrossetti* et al., J. Chem. Phys.* 2014, *140*, 18A508], in
which the correlation energy is modeled at short-range by a semi-local
density functional and at long-range energy by a model system of coupled
quantum harmonic oscillators. However, computing the gradient of the MBD
energy has been limited to finite difference techniques, which require SCF
calculations at multiple nuclear configurations.
Thomas and I have developed analytic energy gradients of the MBD@rsSCS
energy with respect to nuclear coordinates, including all implicit
coordinate dependencies arising from the stockholder partitioning of the
density. This gives an accurate and efficient scheme for geometry
optimizations (and with future work to accelerate the code will allow for
molecular dynamics simulations). The method has been implemented in a
development version of the open-source *QuantumEspresso* software package.
I will provide an introduction to the DFT+MBD method, discuss details of
our derivation and implementation of MBD forces, and provide a few examples
of how MBD changes the optimized geometries of gas-phase and condensed
phase structures.
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