Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states
出版年份 2018 全文链接
标题
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 39, Issue 26, Pages 2173-2182
出版商
Wiley
发表日期
2018-10-28
DOI
10.1002/jcc.25531
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units
- (2018) Robert M. Parrish et al. Journal of Chemical Theory and Computation
- Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors
- (2017) B. Scott Fales et al. JOURNAL OF CHEMICAL PHYSICS
- On the magnetic circular dichroism of benzene. A density-functional study
- (2017) Jakub Kaminský et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene
- (2017) Adrian F. Morrison et al. JOURNAL OF CHEMICAL PHYSICS
- A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units
- (2017) James W. Snyder et al. JOURNAL OF CHEMICAL PHYSICS
- An Ab Initio Exciton Model Including Charge-Transfer Excited States
- (2017) Xin Li et al. Journal of Chemical Theory and Computation
- Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree–Fock Method
- (2017) Jaroslaw Kalinowski 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
- Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene
- (2017) Adrian F. Morrison et al. Journal of Physical Chemistry Letters
- Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
- (2017) Aaron Sisto et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
- (2016) John M. Herbert et al. ACCOUNTS OF CHEMICAL RESEARCH
- Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity
- (2016) Chenchen Song et al. JOURNAL OF CHEMICAL PHYSICS
- A new approach for second-order perturbation theory
- (2016) David G. Tomlinson et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Efficient calculation of integrals in mixed ramp-Gaussian basis sets
- (2015) Laura K. McKemmish JOURNAL OF CHEMICAL PHYSICS
- Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
- (2015) Samuel Manzer et al. JOURNAL OF CHEMICAL PHYSICS
- An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
- (2015) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
- (2015) Samuel F. Manzer et al. Journal of Chemical Theory and Computation
- Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units
- (2015) Yipu Miao et al. Journal of Chemical Theory and Computation
- Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients
- (2015) Chenchen Song et al. Journal of Chemical Theory and Computation
- Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
- (2015) B. Scott Fales et al. Journal of Chemical Theory and Computation
- Quantum supercharger library: Hyper-parallel integral derivatives algorithms forab initioQM/MM dynamics
- (2015) C. Alicia Renison et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method
- (2015) Kyle D. Fernandes et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method
- (2015) Petr Štěpánek et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics
- (2015) Min Gao et al. Journal of Physical Chemistry C
- Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube
- (2015) Adrian F. Morrison et al. Journal of Physical Chemistry Letters
- Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework
- (2014) Aaron Sisto et al. ACCOUNTS OF CHEMICAL RESEARCH
- Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
- (2014) Adrian F. Morrison et al. Journal of Chemical Theory and Computation
- Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units
- (2014) Takeshi Yoshikawa et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Fast and Flexible Coupled Cluster Implementation
- (2013) Andrey Asadchev et al. Journal of Chemical Theory and Computation
- Computation of magnetic circular dichroism by sum-over-states summations
- (2013) Petr Štěpánek et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
- (2013) Evgeny Epifanovsky et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Ab Initio Quantum Chemistry for Protein Structures
- (2012) Heather J. Kulik et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
- 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
- Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
- (2011) Christine M. Isborn et al. Journal of Chemical Theory and Computation
- Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods
- (2011) Karina Kornobis et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
- (2011) Ivan S. Ufimtsev et al. Journal of Physical Chemistry Letters
- GROMACS-the road ahead
- (2011) David van der Spoel et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units
- (2010) Andrey Asadchev et al. Journal of Chemical Theory and Computation
- Electronically Excited States of Vitamin B12and Methylcobalamin: Theoretical Analysis of Absorption, CD, and MCD Data
- (2010) Harald Solheim et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
- (2009) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
- (2009) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
- (2009) Roberto Olivares-Amaya et al. Journal of Chemical Theory and Computation
- Accelerating Density Functional Calculations with Graphics Processing Unit
- (2008) Koji Yasuda Journal of Chemical Theory and Computation
- Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
- (2008) Ivan S. Ufimtsev et al. Journal of Chemical Theory and Computation
- 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
- Electronic Excitations and Spectra in Single-Stranded DNA
- (2008) Stefano Tonzani et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started