Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method
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journal
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April 2011 |
Reduced scaling in electronic structure calculations using Cholesky decompositions
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journal
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June 2003 |
Generating Efficient Quantum Chemistry Codes for Novel Architectures
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journal
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November 2012 |
Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units
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journal
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January 2020 |
Local treatment of electron excitations in the EOM-CCSD method
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journal
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February 2003 |
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals
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journal
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November 2009 |
Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives
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journal
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December 2016 |
Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications
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journal
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November 2019 |
Simplifications in the generation and transformation of two-electron integrals in molecular calculations
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October 1977 |
Tensor Hypercontraction Second-Order Møller–Plesset Perturbation Theory: Grid Optimization and Reaction Energies
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journal
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June 2015 |
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
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journal
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January 2016 |
On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules
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book
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January 2007 |
On some approximations in applications of X α theory
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journal
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October 1979 |
Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles
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journal
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October 2019 |
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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January 2008 |
Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction
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May 2014 |
Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks
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journal
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July 1994 |
Many – Body Methods in Chemistry and Physics
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book
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January 2009 |
A near-linear scaling equation of motion coupled cluster method for ionized states
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journal
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June 2018 |
Density-fitted singles and doubles coupled cluster on graphics processing units
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journal
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January 2014 |
Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions
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journal
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April 2019 |
GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems
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journal
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April 2011 |
Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures
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journal
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June 2020 |
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
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journal
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June 1993 |
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
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journal
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September 2005 |
Coulombic potential energy integrals and approximations
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journal
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May 1973 |
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
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journal
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May 1993 |
Explicitly correlated local coupled-cluster methods using pair natural orbitals
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journal
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July 2018 |
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
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journal
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March 2017 |
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
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journal
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October 2013 |
Pseudospectral Mo/ller–Plesset perturbation theory through third order
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journal
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March 1994 |
Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations
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journal
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August 2017 |
A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model
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journal
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September 1994 |
Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t 1 -Transformed Hamiltonian
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journal
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May 2013 |
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
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journal
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December 2017 |
Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction
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journal
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March 2021 |
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
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journal
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July 2013 |
Optimizing tensor contraction expressions for hybrid CPU-GPU execution
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journal
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November 2011 |
Structure and IR Spectrum of Phenylalanyl-Glycyl-Glycine Tripetide in the Gas-Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations
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journal
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November 2005 |
Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms
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journal
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January 2019 |
Pseudospectral double excitation configuration interaction
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journal
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May 1993 |
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
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journal
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January 2009 |
Towards a pair natural orbital coupled cluster method for excited states
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journal
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July 2016 |
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
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journal
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January 2001 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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journal
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August 2009 |
Reduced‐scaling coupled cluster response theory: Challenges and opportunities
- Crawford, T. Daniel; Kumar, Ashutosh; Bazanté, Alexandre P.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 4
https://doi.org/10.1002/wcms.1406
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journal
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January 2019 |
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
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journal
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April 2019 |
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
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journal
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February 2017 |
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
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journal
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July 2017 |
Local correlation in coupled cluster calculations of molecular response properties
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journal
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December 2004 |
Local pair natural orbitals for excited states
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journal
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December 2011 |
Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems
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journal
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July 2019 |
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
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journal
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November 2017 |
On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride
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journal
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January 1977 |
Low scaling EOM-CCSD and EOM-MBPT(2) method with natural transition orbitals
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journal
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November 2018 |
On the Beebe-Linderberg two-electron integral approximation
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journal
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December 1986 |
Pseudospectral multireference single and double excitation configuration interaction
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journal
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May 1995 |
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
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journal
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December 1966 |
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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journal
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March 2009 |
Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs
- Kim, Jinsung; Sukumaran-Rajam, Aravind; Hong, Changwan
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ICS '18: 2018 International Conference on Supercomputing, Proceedings of the 2018 International Conference on Supercomputing
https://doi.org/10.1145/3205289.3205296
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conference
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June 2018 |
Fast and Flexible Coupled Cluster Implementation
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journal
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July 2013 |
Local treatment of electron correlation in coupled cluster theory
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journal
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April 1996 |
A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)
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journal
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December 2016 |
A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory
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journal
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April 2018 |
Evaluation of Density Functionals and Basis Sets for Carbohydrates
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journal
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March 2009 |
An efficient and near linear scaling pair natural orbital based local coupled cluster method
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journal
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January 2013 |
State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster
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journal
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September 2018 |
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications
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book
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January 2011 |