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

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

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

(2012) Edward G. Hohenstein et al.   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

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

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals

(2012) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations

(2012) Yipu Miao et al.   Journal of Chemical Theory and Computation

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

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

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

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

(2011) Kasper Kristensen 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

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner 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

Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

(2010) A. Eugene DePrince 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

Optimized virtual orbital space (OVOS) in coupled-cluster calculations

(2010) Ludwik Adamowicz†   MOLECULAR PHYSICS

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

(2010) Michal Pitoňák et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

(2009) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

(2008) Ashley L. Ringer et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

(2008) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

(2008) M. Pitoňák et al.   Journal of Chemical Theory and Computation

Toward More Efficient CCSD(T) Calculations of Intermolecular Interactions in Model Hydrogen-Bonded and Stacked Dimers

(2008) Pavlína Dedíková et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comment on “Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions”

(2008) Rafał Podeszwa   JOURNAL OF PHYSICAL CHEMISTRY A

Natural Linear-Scaled Coupled-Cluster Theory with Local Transferable Triple Excitations: Applications to Peptides

(2008) Thomas F. Hughes et al.   JOURNAL OF PHYSICAL CHEMISTRY A