Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

(2016) Pablo Baudin et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital spaces in the divide-expand-consolidate coupled cluster method

(2016) Patrick Ettenhuber et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

(2016) Yang Min Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic local MP2 method employing orbital specific virtuals

(2015) Denis Usvyat et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling implementation of the direct random-phase approximation

(2015) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size

(2015) Qianli Ma et al.   Journal of Chemical Theory and Computation

Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model

(2015) Janus J. Eriksen et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors

(2015) Hans-Joachim Werner et al.   Journal of Chemical Theory and Computation

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

(2014) Fabijan Pavošević et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

(2014) Gunnar Schmitz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Explicitly correlated atomic orbital basis second order Møller–Plesset theory

(2013) David S. Hollman et al.   JOURNAL OF CHEMICAL PHYSICS

Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

(2013) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Local Hartree-Fock orbitals using a three-level optimization strategy for the energy

(2013) Ida-Marie Høyvik et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The divide–expand–consolidate MP2 scheme goes massively parallel

(2013) Kasper Kristensen et al.   MOLECULAR PHYSICS

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs†

(2013) Gunnar Schmitz et al.   MOLECULAR PHYSICS

What is the most efficient way to reach the canonical MP2 basis set limit?

(2013) Dimitrios G. Liakos et al.   MOLECULAR PHYSICS

Cluster-in-molecule local correlation method for large systems

(2013) Wei Li et al.   Science China-Chemistry

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?

(2012) Konrad Patkowski   JOURNAL OF CHEMICAL PHYSICS

The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory

(2012) Ida-Marie Høyvik et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

(2012) Kasper Kristensen et al.   JOURNAL OF CHEMICAL PHYSICS

Trust Region Minimization of Orbital Localization Functions

(2012) Ida-Marie Høyvik et al.   Journal of Chemical Theory and Computation

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

(2012) Kasper Kristensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Local orbitals by minimizing powers of the orbital variance

(2011) Branislav Jansík et al.   JOURNAL OF CHEMICAL PHYSICS

Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals

(2011) David P. Tew et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

(2011) Graham D. Fletcher et al.   Journal of Chemical Theory and Computation

A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations

(2011) Kasper Kristensen et al.   Journal of Chemical Theory and Computation

The MP2-F12 method in the TURBOMOLE program package

(2011) Rafał A. Bachorz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Towards an incremental expansion of strong correlation effects in solids

(2010) Hermann Stoll   ANNALEN DER PHYSIK

Automated incremental scheme for explicitly correlated methods

(2010) Joachim Friedrich et al.   JOURNAL OF CHEMICAL PHYSICS

Linear scaling coupled cluster method with correlation energy based error control

(2010) Marcin Ziółkowski et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg

(2010) J. Grant Hill et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors

(2009) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

(2009) Thomas B. Adler et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory

(2008) Hans-Joachim Werner   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS