Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Q Ma, HJ Werner - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
An efficient and near linear scaling pair natural orbital based local coupled cluster method
C Riplinger, F Neese - The Journal of chemical physics, 2013 - pubs.aip.org
An efficient and near linear scaling pair natural orbital based local coupled cluster method | 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 …
[HTML][HTML] Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that …
P Pinski, C Riplinger, EF Valeev… - The Journal of chemical …, 2015 - pubs.aip.org
In this work, a systematic infrastructure is described that formalizes concepts implicit in
previous work and greatly simplifies computer implementation of reduced-scaling electronic …
previous work and greatly simplifies computer implementation of reduced-scaling electronic …
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 …
Periodic and fragment models based on the local correlation approach
A rigorous treatment of dynamical electron correlation in crystalline solids is one of the main
challenges in today's materials quantum chemistry and theoretical solid state physics. In this …
challenges in today's materials quantum chemistry and theoretical solid state physics. In this …
Scalable electron correlation methods. 3. Efficient and accurate parallel local coupled cluster with pair natural orbitals (PNO-LCCSD)
A well-parallelized local singles and doubles coupled-cluster (LCCSD) method using pair
natural virtual orbitals (PNOs) is presented. The PNOs are constructed using large domains …
natural virtual orbitals (PNOs) is presented. The PNOs are constructed using large domains …
[HTML][HTML] SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital …
Multi-reference (MR) electronic structure methods, such as MR configuration interaction or
MR perturbation theory, can provide reliable energies and properties for many molecular …
MR perturbation theory, can provide reliable energies and properties for many molecular …
The orbital-specific-virtual local coupled cluster singles and doubles method
The orbital-specific-virtual local coupled cluster singles and doubles method | 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 …
Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors
We propose to construct electron correlation methods that are scalable in both molecule size
and aggregated parallel computational power, in the sense that the total elapsed time of a …
and aggregated parallel computational power, in the sense that the total elapsed time of a …
[HTML][HTML] DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
We present a derivation and efficient implementation of the formally complete analytic
second derivatives for the domain-based local pair natural orbital second order Møller …
second derivatives for the domain-based local pair natural orbital second order Møller …