Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
Energy-based molecular fragmentation methods
MA Collins, RPA Bettens - Chemical reviews, 2015 - ACS Publications
1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …
of the energy and properties of molecules, so that chemical reactivity and material properties …
Towards an exact description of electronic wavefunctions in real solids
The properties of all materials arise largely from the quantum mechanics of their constituent
electrons under the influence of the electric field of the nuclei. The solution of the underlying …
electrons under the influence of the electric field of the nuclei. The solution of the underlying …
Second-order Møller–Plesset perturbation theory in the condensed phase: An efficient and massively parallel Gaussian and plane waves approach
A novel algorithm, based on a hybrid Gaussian and plane waves (GPW) approach, is
developed for the canonical second-order Møller–Plesset perturbation energy (MP2) of finite …
developed for the canonical second-order Møller–Plesset perturbation energy (MP2) of finite …
C ryscor: a program for the post-Hartree–Fock treatment of periodic systems
CRYSCOR is a periodic post-Hartree–Fock program based on local functions in direct
space, ie, Wannier functions and projected atomic orbitals. It uses atom centered Gaussians …
space, ie, Wannier functions and projected atomic orbitals. It uses atom centered Gaussians …
Natural orbitals for wave function based correlated calculations using a plane wave basis set
We demonstrate that natural orbitals allow for reducing the computational cost of wave
function based correlated calculations, especially for atoms and molecules in a large box …
function based correlated calculations, especially for atoms and molecules in a large box …
Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate
the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods …
the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods …
Accurate molecular crystal lattice energies from a fragment QM/MM approach with on-the-fly ab initio force field parametrization
We combine quantum and classical mechanics in a fragment-based many-body interaction
model to predict organic molecular crystal lattice energies. Individual molecules in the …
model to predict organic molecular crystal lattice energies. Individual molecules in the …
Electron correlation in the condensed phase from a resolution of identity approach based on the Gaussian and plane waves scheme
The second-order Møller–Plesset perturbation energy (MP2) and the Random Phase
Approximation (RPA) correlation energy are increasingly popular post-Kohn–Sham …
Approximation (RPA) correlation energy are increasingly popular post-Kohn–Sham …