Fragmentation methods: A route to accurate calculations on large systems
MS Gordon, DG Fedorov, SR Pruitt… - Chemical …, 2012 - ACS Publications
Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …
on larger and larger molecules and molecular systems, as well as condensed phase …
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
KE Riley, M Pitonák, P Jurecka, P Hobza - Chemical Reviews, 2010 - ACS Publications
More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …
Methods in electronic structure calculations
DR Bowler, T Miyazaki - Reports on Progress in Physics, 2012 - iopscience.iop.org
Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …
Subsystem density‐functional theory
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2014 - Wiley Online Library
Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …
An efficient linear-scaling CCSD (T) method based on local natural orbitals
An efficient linear-scaling CCSD(T) method based on local natural orbitals | The Journal of
Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt Text …
Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt Text …
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …
formulation, implementation, and application to nano and biomolecular systems are …
Large-scale computations in chemistry: a bird's eye view of a vibrant field
AV Akimov, OV Prezhdo - Chemical reviews, 2015 - ACS Publications
1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …
following five meanings in computational chemistry:(1) large size: power-law and …
Local correlation calculations using standard and renormalized coupled-cluster approaches
W Li, P Piecuch, JR Gour, S Li - The Journal of chemical physics, 2009 - pubs.aip.org
The linear scaling local correlation approach, termed “cluster-in-molecule”(CIM), is extended
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
A general-order local coupled-cluster method based on the cluster-in-molecule approach
Z Rolik, M Kállay - The Journal of chemical physics, 2011 - pubs.aip.org
A general-order local coupled-cluster method based on the cluster-in-molecule approach | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …