The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method

Characterization and Generation of Local Occupied and Virtual Hartree–Fock Orbitals

(2016) Ida-Marie Høyvik et al.   CHEMICAL REVIEWS

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

(2016) Chenchen Song et al.   JOURNAL OF CHEMICAL PHYSICS

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

Local Molecular Orbitals from a Projection onto Localized Centers

(2016) Andreas Heßelmann   Journal of Chemical Theory and Computation

An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach

(2016) Péter R. Nagy et al.   Journal of Chemical Theory and Computation

The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)

(2016) Dmytro Bykov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

(2016) Benjamin Helmich-Paris et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems

(2016) Wei Li et al.   MOLECULAR PHYSICS

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions

(2015) David S. Hollman et al.   JOURNAL OF CHEMICAL PHYSICS

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

(2015) Peter Pinski et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

(2015) Jógvan Magnus Haugaard Olsen 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

Tensor Hypercontraction Second-Order Møller–Plesset Perturbation Theory: Grid Optimization and Reaction Energies

(2015) Sara I. L. Kokkila Schumacher et al.   Journal of Chemical Theory and Computation

Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost

(2015) Jianfeng Lu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems.

(2015) Alexander D. Findlater et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations

(2015) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates

(2014) Shuhua Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

An efficient localization procedure for large systems using a sequential transformation strategy

(2014) Chenyang Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units

(2014) S. A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems

(2014) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

A systematic way for the cost reduction of density fitting methods

(2014) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems

(2014) Yang Guo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory

(2013) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers

(2013) Michio Katouda et al.   Journal of Chemical Theory and Computation

Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods

(2013) Sofie Jakobsen et al.   Journal of Chemical Theory and Computation

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Pipek-Mezey localization of occupied and virtual orbitals

(2013) Ida-Marie H⊘yvik et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Second-Order Many-Body Perturbation Theory: An Eternal Frontier

(2013) So Hirata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-RangeN-Body Potentials in Many-Body Quantum Problems

(2013) Robert M. Parrish et al.   PHYSICAL REVIEW LETTERS

The Dalton quantum chemistry program system

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

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction. II. Least-squares renormalization

(2012) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital localization using fourth central moment minimization

(2012) Ida-Marie Høyvik 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

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems

(2012) Wei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Local orbitals by minimizing powers of the orbital variance

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

A general-order local coupled-cluster method based on the cluster-in-molecule approach

(2011) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

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

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

(2011) Lorenzo Maschio   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

Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules

(2011) Hai-Anh Le et al.   Journal of Chemical Theory and Computation

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Linear scaling coupled cluster method with correlation energy based error control

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

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method

(2010) Anuja P. Rahalkar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria

(2010) Bernd Doser et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Fragment molecular orbital calculation using the RI-MP2 method

(2009) Takeshi Ishikawa et al.   CHEMICAL PHYSICS LETTERS

Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)

(2009) Michio Katouda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Comment on “Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories” [J. Chem. Phys. 129, 044112 (2008)]

(2009) Danylo Kats et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky-decomposed densities in Laplace-based second-order Møller–Plesset perturbation theory

(2009) Jan Zienau et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria

(2009) Bernd Doser 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

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters

(2009) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals

(2009) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories

(2008) Akio Takatsuka et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units†

(2008) Leslie Vogt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory

(2008) Bernd Doser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the use of the Laplace transform in local correlation methods

(2008) Danylo Kats et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

(2008) Artur F. Izmaylov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS