Massively parallel MP2-F12 calculations on the K computer

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

Explicitly correlated wave functions: summary and perspective

(2012) Seiichiro Ten-no   THEORETICAL CHEMISTRY ACCOUNTS

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

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

MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures

(2011) Kazuya Ishimura et al.   THEORETICAL CHEMISTRY ACCOUNTS

NWChem: scalable parallel computational chemistry

(2011) H.J.J. van Dam et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Software design of ACES III with the super instruction architecture

(2011) Erik Deumens et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Explicitly correlated electronic structure theory from R12/F12 ansätze

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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Super instruction architecture of petascale electronic structure software: the story

(2010) V.F. Lotrich et al.   MOLECULAR PHYSICS

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

Performance of Electronic Structure Calculations on BG/L and XT4 Computers

(2009) Andrey Asadchev et al.   Journal of Computational and Theoretical Nanoscience

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

(2008) Yuji Mochizuki et al.   CHEMICAL PHYSICS LETTERS

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

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

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

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