An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

Liu, Jie; Herbert, John M.

doi:10.1063/1.4926837

Title: An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

Authors:

^[1];

^[1]

Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA

Publication Date:: Fri Jul 17 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228682

Grant/Contract Number:: SC0008550

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 3; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Liu, Jie, and Herbert, John M. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4926837.

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                    Liu, Jie, & Herbert, John M. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers.  United States.  https://doi.org/10.1063/1.4926837

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                    Liu, Jie, and Herbert, John M. Fri .  
"An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers".  United States.  https://doi.org/10.1063/1.4926837.

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@article{osti_1228682,

  title        = {An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers},

  author       = {Liu, Jie and Herbert, John M.},

  abstractNote = {},

  doi          = {10.1063/1.4926837},

  journal      = {The Journal of Chemical Physics},

  number       = 3,

  volume       = 143,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2015},

  month        = {Fri Jul 17 00:00:00 EDT 2015}

}

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An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers
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Liu, Jie; Herbert, John M.
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Title: An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

Citation Formats

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties journal, January 2006

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Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals journal, September 2007

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An efficient self-consistent field method for large systems of weakly interacting components journal, May 2006

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules journal, November 1998

An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers journal, July 2015

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Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations journal, September 2014

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities journal, September 1995

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Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework journal, July 2014

Time-Dependent Density Functional Response Theory for Molecules book, November 1995

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package journal, September 2014

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance journal, November 2011

Time Versus Frequency Space Techniques book, January 2006

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Amphiphilic Self-Assembly of an n-Type Nanotube journal, September 2010

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Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory journal, April 2007

Time-Dependent Density Functional Theory journal, June 2004

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
journal, January 2006

Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals
journal, January 2010

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
journal, September 2007

Ultrafast Hydrogen Bond Strengthening of the Photoexcited Fluorenone in Alcohols for Facilitating the Fluorescence Quenching ^†
journal, September 2007

Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
journal, January 2003

An efficient self-consistent field method for large systems of weakly interacting components
journal, May 2006

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
journal, November 1998

An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers
journal, July 2015

Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling
journal, August 2008

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations
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journal, September 1995

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journal, September 2011

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journal, July 2014

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book, November 1995

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journal, September 2014

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journal, November 2011

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book, January 2006

On the use of local basis sets for localized molecular orbitals
journal, June 1980

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journal, May 1999

Amphiphilic Self-Assembly of an n-Type Nanotube
journal, September 2010

Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids
journal, August 2007

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

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journal, January 2013

Intermolecular Interaction in Water Hexamer
journal, November 2010

Time-dependent density-functional theory for molecules and molecular solids
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Theory and calculation for the electronic coupling in excitation energy transfer
journal, August 2013

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
journal, February 2009

Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
journal, August 2001

Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method
journal, April 2013

A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics
journal, June 2015

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model
journal, January 2013

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
journal, April 2007

Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
journal, November 2014

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999

Linear-scaling quantum mechanical methods for excited states
journal, January 2012

Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives
journal, June 2009

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the ¹ ππ* Excitonic Bright States
journal, March 2009

Linear-scaling time-dependent density-functional theory
journal, October 2003

Search for Low Energy Structures of Water Clusters (H ₂ O) _n , n = 20−22, 48, 123, and 293
journal, November 2003

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
journal, March 2011

Aqueous Self-Assembly of L-Lysine-Based Amphiphiles into 1D n-Type Nanotubes
journal, October 2011

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975

Ultrafast exciton dynamics of J -aggregates in room temperature solution studied by third-order nonlinear optical spectroscopy and numerical simulation based on exciton theory
journal, October 2001

The merits of the frozen-density embedding scheme to model solvatochromic shifts
journal, March 2005

Nature of Low-Lying Excited States in H-Aggregated Perylene Bisimide Dyes: Results of TD-LRC-DFT and the Mixed Exciton Model
journal, November 2009

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
journal, April 2007

Time-Dependent Density Functional Theory
journal, June 2004