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Modeling polymorphic molecular crystals with electronic structure theory
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 …
Accurate composite and fragment-based quantum chemical models for large molecules
The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
[HTML][HTML] Fantasy versus reality in fragment-based quantum chemistry
Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …
based approaches have occupied a small but growing niche in quantum chemistry. These …
Exploring chemistry with the fragment molecular orbital method
DG Fedorov, T Nagata, K Kitaura - Physical Chemistry Chemical …, 2012 - pubs.rsc.org
The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a
fundamental bottleneck in crystal structure prediction. For the lattice energy of the …
fundamental bottleneck in crystal structure prediction. For the lattice energy of the …
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
Fragment-based quantum chemistry methods are a promising route towards massively
parallel electronic structure calculations in large systems. Unfortunately, the literature on this …
parallel electronic structure calculations in large systems. Unfortunately, the literature on this …
Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration
The many-body expansion lies at the heart of numerous fragment-based methods that are
intended to sidestep the nonlinear scaling of ab initio quantum chemistry, making electronic …
intended to sidestep the nonlinear scaling of ab initio quantum chemistry, making electronic …
Predicting organic crystal lattice energies with chemical accuracy
A fast, fragment-based hybrid many-body interaction model is used to optimize the structures
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …
Delocalization error poisons the density-functional many-body expansion
The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …
that partitions a single monolithic calculation into manageable subsystems. This technique is …
Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …