Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
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November 2014 |
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
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October 2015 |
Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene
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March 2017 |
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
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June 2017 |
Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
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April 2016 |
Energy Transfer Mechanisms and the Molecular Exciton Model for Molecular Aggregates
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September 1963 |
The exciton model in molecular spectroscopy
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January 1965 |
Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
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June 2011 |
Ab Initio Quantum Chemistry for Protein Structures
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October 2012 |
Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
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September 2015 |
GROMACS-the road ahead: GROMACS-the road ahead
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April 2011 |
Two-electron integral evaluation on the graphics processor unit
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January 2007 |
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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January 2008 |
Gaussian Basis Set Hartree-Fock, Density Functional Theory, and Beyond on GPUs
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January 2016 |
Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients
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December 2015 |
Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units
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February 2010 |
Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units
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March 2015 |
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree–Fock Method
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June 2017 |
Quantum supercharger library: Hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics
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May 2015 |
Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method
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May 2015 |
Accelerating Density Functional Calculations with Graphics Processing Unit
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July 2008 |
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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March 2009 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units
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November 2014 |
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
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May 2011 |
The prism algorithm for two-electron integrals
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December 1991 |
Molecular integrals Over Gaussian Basis Functions
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January 1994 |
A tensor approach to two-electron matrix elements
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July 1997 |
Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units †
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March 2008 |
Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
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December 2009 |
A new approach for second-order perturbation theory
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March 2016 |
Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity
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May 2016 |
Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units
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January 2018 |
GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems
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April 2011 |
Fast and Flexible Coupled Cluster Implementation
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July 2013 |
An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
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June 2015 |
A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units
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May 2017 |
Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors
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September 2017 |
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
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July 2013 |
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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March 2017 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics
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June 2015 |
Sum-over-States Calculation of the Specific Rotations of Some Substituted Oxiranes, Chloropropionitrile, Ethane, and Norbornenone
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December 2006 |
Calculation of the Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach
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December 2006 |
Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method
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February 2015 |
Computation of magnetic circular dichroism by sum-over-states summations
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March 2013 |
Electronic Excitations and Spectra in Single-Stranded DNA
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June 2008 |
On the magnetic circular dichroism of benzene. A density-functional study
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April 2017 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
The analytical gradient of dual-basis resolution-of-the-identity second-order Møller–Plesset perturbation theory
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October 2007 |
Double-hybrid density functional theory for excited electronic states of molecules
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October 2007 |
Efficient calculation of integrals in mixed ramp-Gaussian basis sets
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April 2015 |
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
- Kendall, Rick A.; Früchtl, Herbert A.
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
https://doi.org/10.1007/s002140050249
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October 1997 |
The Coulomb operator in a Gaussian product basis
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December 1995 |
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions
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January 1997 |
Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals
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August 2002 |
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
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May 2012 |
Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
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January 2015 |
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
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July 2015 |
Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint
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April 2006 |
Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework
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July 2014 |
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
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January 2017 |
An Ab Initio Exciton Model Including Charge-Transfer Excited States
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July 2017 |
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
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November 1998 |
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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January 1975 |
Spectroscopic and Computational Studies of Co 2+ Corrinoids: Spectral and Electronic Properties of the Biologically Relevant Base-On and Base-Off Forms of Co 2+ Cobalamin
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August 2004 |
Electronically Excited States of Vitamin B 12 : Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods
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February 2011 |
Electronically Excited States of Vitamin B 12 and Methylcobalamin: Theoretical Analysis of Absorption, CD, and MCD Data
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February 2011 |
Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules
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January 2006 |