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

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

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

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

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

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

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

(2014) Yang Guo et al.   Science China-Chemistry

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

Pipek-Mezey localization of occupied and virtual orbitals

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

The divide–expand–consolidate MP2 scheme goes massively parallel

(2013) Kasper Kristensen et al.   MOLECULAR PHYSICS

A perspective on the localizability of Hartree–Fock orbitals

(2013) Ida-Marie Høyvik et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Dalton quantum chemistry program system

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

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

Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory

(2012) Yuki Kurashige 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

RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method

(2012) Takeshi Ishikawa et al.   Journal of Physical Chemistry Letters

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

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

Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method

(2011) Michio Katouda   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Maximum locality in occupied and virtual orbital spaces using a least-change strategy

(2009) Marcin Ziółkowski 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

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

Large scale FMO-MP2 calculations on a massively parallel-vector computer

(2008) Yuji Mochizuki et al.   CHEMICAL PHYSICS LETTERS

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

Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

(2008) Erich Goll 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