Coupled-cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

(2017) Fabijan Pavošević et al.   JOURNAL OF CHEMICAL PHYSICS

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

(2017) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

(2017) Qianli Ma et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals

(2017) Qianli Ma et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)

(2017) Max Schwilk et al.   Journal of Chemical Theory and Computation

New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node

(2017) Ilya A. Kaliman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

(2016) Gunnar Schmitz et al.   JOURNAL OF CHEMICAL PHYSICS

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers

(2016) Michio Katouda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

(2016) Chong Peng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

(2016) Robert J. Harrison et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

An efficient tensor transpose algorithm for multicore CPU, Intel Xeon Phi, and NVidia Tesla GPU

(2015) Dmitry I. Lyakh   COMPUTER PHYSICS COMMUNICATIONS

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

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

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

(2014) Victor M. Anisimov et al.   Journal of Chemical Theory and Computation

Density-fitted singles and doubles coupled cluster on graphics processing units

(2014) A. Eugene DePrince et al.   MOLECULAR PHYSICS

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems

(2013) Kiran Bhaskaran-Nair et al.   Journal of Chemical Theory and Computation

Fast and Flexible Coupled Cluster Implementation

(2013) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

(2013) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

Optimizing tensor contraction expressions for hybrid CPU-GPU execution

(2011) Wenjing Ma et al.   Cluster Computing-The Journal of Networks Software Tools and Applications

Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method

(2011) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

(2011) Wenjing Ma et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

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

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill 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

Implementation of the CCSD(T)(F12) method using numerical quadratures

(2008) Denis Bokhan et al.   CHEMICAL PHYSICS LETTERS

Parallel implementation of electronic structure energy, gradient, and Hessian calculations

(2008) V. Lotrich et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

(2008) Michael E. Harding et al.   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

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model

(2008) Edward F. Valeev et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation

(2008) Tomasz Janowski et al.   Journal of Chemical Theory and Computation

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

(2008) Martin Torheyden et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS