Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

Abstract

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

Authors:
 [1];  [2];  [1];  [1]
+ Show Author Affiliations
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. National Technical Univ. of Ukraine, Kiev (Ukraine)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1236613
Alternate Identifier(s):
OSTI ID: 1420476
Report Number(s):
LA-UR-14-28415
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US1600420
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solvents; eigenvalues; ground states; density functional theory; excitation energies; solvation; QM/MM; TD-SCF; polarizable continuum model; state specific; random phase approximation; TD-HF; TD-DFT

Citation Formats

Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations. United States: N. p., 2015. Web. doi:10.1063/1.4905828.
Copy to clipboard
Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., & Tretiak, S. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations. United States. https://doi.org/10.1063/1.4905828
Copy to clipboard
Bjorgaard, J. A., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Thu . "Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations". United States. https://doi.org/10.1063/1.4905828. https://www.osti.gov/servlets/purl/1236613.
Copy to clipboard
@article{osti_1236613,
title = {Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations},
author = {Bjorgaard, J. A. and Kuzmenko, V. and Velizhanin, K. A. and Tretiak, S.},
abstractNote = {In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.},
doi = {10.1063/1.4905828},
journal = {Journal of Chemical Physics},
number = 4,
volume = 142,
place = {United States},
year = {Thu Jan 22 00:00:00 EST 2015},
month = {Thu Jan 22 00:00:00 EST 2015}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4905828
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

A long-range-corrected time-dependent density functional theory
journal, May 2004

  • Tawada, Yoshihiro; Tsuneda, Takao; Yanagisawa, Susumu
  • The Journal of Chemical Physics, Vol. 120, Issue 18
  • DOI: 10.1063/1.1688752

Nonempirical Calculations on Excited States: The Ethylene Molecule
journal, September 1967

  • Dunning, Thom. H.; McKoy, Vincent
  • The Journal of Chemical Physics, Vol. 47, Issue 5
  • DOI: 10.1063/1.1712158

Time-dependent density functional theory: Past, present, and future
journal, August 2005

  • Burke, Kieron; Werschnik, Jan; Gross, E. K. U.
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1904586

Practical computation of electronic excitation in solution: vertical excitation model
journal, January 2011

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • Chemical Science, Vol. 2, Issue 11
  • DOI: 10.1039/c1sc00313e

On the evaluation of analytic energy derivatives for correlated wave functions
journal, December 1984

  • Handy, Nicholas C.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 81, Issue 11
  • DOI: 10.1063/1.447489

Adiabatic time-dependent density functional methods for excited state properties
journal, October 2002

  • Furche, Filipp; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 117, Issue 16
  • DOI: 10.1063/1.1508368

Linear response theory for the polarizable continuum model
journal, May 1999

  • Cammi, Roberto; Mennucci, Benedetta
  • The Journal of Chemical Physics, Vol. 110, Issue 20
  • DOI: 10.1063/1.478861

Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain
journal, April 2007

  • Wang, Fan; Yam, Chi Yung; Chen, GuanHua
  • The Journal of Chemical Physics, Vol. 126, Issue 13
  • DOI: 10.1063/1.2715549

On the density matrix based approach to time-dependent density functional response theory
journal, April 2001

  • Furche, Filipp
  • The Journal of Chemical Physics, Vol. 114, Issue 14
  • DOI: 10.1063/1.1353585

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

  • Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 109, Issue 19
  • DOI: 10.1063/1.477483

Localized Electronic Excitations in Phenylacetylene Dendrimers
journal, April 1998

  • Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul
  • The Journal of Physical Chemistry B, Vol. 102, Issue 18
  • DOI: 10.1021/jp980745f

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
journal, August 2006

  • Improta, Roberto; Barone, Vincenzo; Scalmani, Giovanni
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2222364

Turbo charging time-dependent density-functional theory with Lanczos chains
journal, April 2008

  • Rocca, Dario; Gebauer, Ralph; Saad, Yousef
  • The Journal of Chemical Physics, Vol. 128, Issue 15
  • DOI: 10.1063/1.2899649

An order analysis of the particle–hole propagator
journal, February 1977

  • Oddershede, Jens; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 66, Issue 4
  • DOI: 10.1063/1.434118

Tailored Electronic Structure and Optical Properties of Conjugated Systems through Aggregates and Dipole–Dipole Interactions
journal, May 2013

  • Park, Young Il; Kuo, Cheng-Yu; Martinez, Jennifer S.
  • ACS Applied Materials & Interfaces, Vol. 5, Issue 11
  • DOI: 10.1021/am400766w

Dynamics of Solvation and Charge Transfer Reactions in Dipolar Liquids
journal, October 1989

Linear-scaling implementation of molecular electronic self-consistent field theory
journal, March 2007

  • Sałek, Paweł; Høst, Stinne; Thøgersen, Lea
  • The Journal of Chemical Physics, Vol. 126, Issue 11
  • DOI: 10.1063/1.2464111

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Excitonic and Vibrational Properties of Single-Walled Semiconducting Carbon Nanotubes
journal, October 2007

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules
journal, May 2011

  • Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir
  • The Journal of Physical Chemistry B, Vol. 115, Issue 18
  • DOI: 10.1021/jp109522g

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
journal, February 2014

  • Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
  • Accounts of Chemical Research, Vol. 47, Issue 4
  • DOI: 10.1021/ar400263p

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
journal, August 2007

  • Improta, Roberto; Scalmani, Giovanni; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 127, Issue 7
  • DOI: 10.1063/1.2757168

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem
journal, January 1996

Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
journal, September 2002

  • Tretiak, Sergei; Mukamel, Shaul
  • Chemical Reviews, Vol. 102, Issue 9
  • DOI: 10.1021/cr0101252

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

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
journal, June 1985

  • Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F.
  • Journal of the American Chemical Society, Vol. 107, Issue 13
  • DOI: 10.1021/ja00299a024

Solvent effect on vertical electronic transitions by the polarizable continuum model
journal, February 2000

  • Cossi, Maurizio; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 112, Issue 5
  • DOI: 10.1063/1.480808

Cross-polarized excitons in carbon nanotubes
journal, May 2008

  • Kilina, S.; Tretiak, S.; Doorn, S. K.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 19
  • DOI: 10.1073/pnas.0711646105

Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems
journal, December 2006

  • Izmaylov, Artur F.; Brothers, Edward N.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404667

A simplified density matrix minimization for linear scaling self-consistent field theory
journal, February 1999

  • Challacombe, Matt
  • The Journal of Chemical Physics, Vol. 110, Issue 5
  • DOI: 10.1063/1.477969

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

Quantum Mechanical Continuum Solvation Models
journal, August 2005

  • Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
  • Chemical Reviews, Vol. 105, Issue 8
  • DOI: 10.1021/cr9904009

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories
journal, February 2009

  • Tretiak, Sergei; Isborn, Christine M.; Niklasson, Anders M. N.
  • The Journal of Chemical Physics, Vol. 130, Issue 5
  • DOI: 10.1063/1.3068658

QM/MM: what have we learned, where are we, and where do we go from here?
journal, July 2006

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 44
  • DOI: 10.1039/b810189b

Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems
journal, December 1999

  • Hirata, So; Head-Gordon, Martin; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 111, Issue 24
  • DOI: 10.1063/1.480443

Polarizable continuum model: Polarizable continuum model
journal, January 2012

  • Mennucci, Benedetta
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 3
  • DOI: 10.1002/wcms.1086

Nonempirical Calculations on Excited States: The Formaldehyde Molecule
journal, June 1968

  • Dunning, Thomas H.; McKoy, Vincent
  • The Journal of Chemical Physics, Vol. 48, Issue 11
  • DOI: 10.1063/1.1668203

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
journal, March 2005

  • Cammi, R.; Corni, S.; Mennucci, B.
  • The Journal of Chemical Physics, Vol. 122, Issue 10
  • DOI: 10.1063/1.1867373

Comment on the Correct Use of Continuum Solvent Models
journal, December 2010

  • Ho, Junming; Klamt, Andreas; Coote, Michelle L.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 51
  • DOI: 10.1021/jp107136j

Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes
journal, October 1994

Krylov-space algorithms for time-dependent Hartree–Fock and density functional computations
journal, July 2000

  • Chernyak, Vladimir; Schulz, Michael F.; Mukamel, Shaul
  • The Journal of Chemical Physics, Vol. 113, Issue 1
  • DOI: 10.1063/1.481770

Linear Scaling Density Functional Calculations with Gaussian Orbitals
journal, June 1999

  • Scuseria, Gustavo E.
  • The Journal of Physical Chemistry A, Vol. 103, Issue 25
  • DOI: 10.1021/jp990629s

An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices
journal, January 1982

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
journal, June 1997

  • Schwegler, Eric; Challacombe, Matt; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473833

Vibrational states of nuclei in the random phase approximation
journal, January 1961

Solution of the large matrix equations which occur in response theory
journal, February 1988

  • Olsen, Jeppe; Jensen, Hans Jørgen Aa; Jørgensen, Poul
  • Journal of Computational Physics, Vol. 74, Issue 2
  • DOI: 10.1016/0021-9991(88)90081-2

Solvent Effects in Organic Spectra: Dipole Forces and the Franck–Condon Principle
journal, November 1954

  • Bayliss, Noel S.; McRae, Elon G.
  • The Journal of Physical Chemistry, Vol. 58, Issue 11
  • DOI: 10.1021/j150521a017

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
journal, April 2009

  • Mennucci, Benedetta; Cappelli, Chiara; Guido, Ciro Achille
  • The Journal of Physical Chemistry A, Vol. 113, Issue 13
  • DOI: 10.1021/jp8094853

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
journal, March 2006

  • Caricato, Marco; Mennucci, Benedetta; Tomasi, Jacopo
  • The Journal of Chemical Physics, Vol. 124, Issue 12
  • DOI: 10.1063/1.2183309

Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
journal, March 2006

  • Scalmani, Giovanni; Frisch, Michael J.; Mennucci, Benedetta
  • The Journal of Chemical Physics, Vol. 124, Issue 9
  • DOI: 10.1063/1.2173258

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
journal, March 1998

  • Barone, Vincenzo; Cossi, Maurizio
  • The Journal of Physical Chemistry A, Vol. 102, Issue 11
  • DOI: 10.1021/jp9716997

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

  • Coriani, Sonia; Høst, Stinne; Jansík, Branislav
  • The Journal of Chemical Physics, Vol. 126, Issue 15
  • DOI: 10.1063/1.2715568

Elementary Excitations in a Benzene Model
journal, July 1968

  • Linderberg, Jan; Thulstrup, Erik W.
  • The Journal of Chemical Physics, Vol. 49, Issue 2
  • DOI: 10.1063/1.1670128

Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method
journal, July 2012

  • Caricato, Marco
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 12
  • DOI: 10.1021/ct300382a

Green's function approach to the direct perturbation calculation of the excitation energies of closed shell fermion systems
journal, January 1974

  • Paldus, J.; Čížek, J.
  • The Journal of Chemical Physics, Vol. 60, Issue 1
  • DOI: 10.1063/1.1680762

Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics
journal, August 1999

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Chemical Reviews, Vol. 99, Issue 8
  • DOI: 10.1021/cr960149m

Structural Changes Accompanying Intramolecular Electron Transfer:  Focus on Twisted Intramolecular Charge-Transfer States and Structures
journal, October 2003

  • Grabowski, Zbigniew R.; Rotkiewicz, Krystyna; Rettig, Wolfgang
  • Chemical Reviews, Vol. 103, Issue 10
  • DOI: 10.1021/cr940745l

Absorption and Emission Spectra of Solvated Molecules with the EOM–CCSD–PCM Method
journal, September 2012

  • Caricato, Marco
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct3006997

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

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Resonant nonlinear polarizabilities in the time-dependent density functional theory
journal, November 2003

  • Tretiak, S.; Chernyak, V.
  • The Journal of Chemical Physics, Vol. 119, Issue 17
  • DOI: 10.1063/1.1614240

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
journal, May 2007

  • Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.
  • The Journal of Chemical Physics, Vol. 126, Issue 18
  • DOI: 10.1063/1.2733666

Scrutinizing the effects of polarization in QM/MM excited state calculations
journal, January 2011

  • Sneskov, Kristian; Schwabe, Tobias; Christiansen, Ove
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 41
  • DOI: 10.1039/C1CP22067E

Linear scaling electronic structure methods
journal, July 1999

Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations
journal, December 1996

Order-N tight-binding methods for electronic-structure and molecular dynamics
journal, October 1998

Order-N methodologies and their applications
journal, February 2002

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

Time domain localized-density-matrix method
journal, August 1998

Time-dependent local-density approximation in real time: Application to conjugated molecules
journal, January 1999

Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals
journal, December 2002

  • Tsolakidis, Argyrios; Sánchez-Portal, Daniel; Martin, Richard M.
  • Physical Review B, Vol. 66, Issue 23
  • DOI: 10.1103/PhysRevB.66.235416

Exact Time-Dependent Exchange-Correlation Potentials for Strong-Field Electron Dynamics
journal, April 2005

Conformational Dynamics of Photoexcited Conjugated Molecules
journal, August 2002

Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
journal, December 2003

  • Grabowski, Zbigniew R.; Rotkiewicz, Krystyna; Rettig, Wolfgang
  • ChemInform, Vol. 34, Issue 52
  • DOI: 10.1002/chin.200352280

Quantum Mechanical Continuum Solvation Models
journal, October 2005

  • Tomasi, Jacopo; Menucci, Benedetta; Cammi, Roberto
  • ChemInform, Vol. 36, Issue 42
  • DOI: 10.1002/chin.200542292

QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here?
journal, May 2007

Taking a snapshot of the triplet excited state of an OLED organometallic luminophore using X-rays
journal, May 2020

  • Smolentsev, Grigory; Milne, Christopher J.; Guda, Alexander
  • Nature Communications, Vol. 11, Issue 1
  • DOI: 10.1038/s41467-020-15998-z

Time-dependent density functional theory: Past, present, and future
text, January 2004

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions
    journal, October 2019

    • Zhang, Yu; Nelson, Tammie; Tretiak, Sergei
    • The Journal of Chemical Physics, Vol. 151, Issue 15
    • DOI: 10.1063/1.5116550

    On the description of the environment polarization response to electronic transitions
    journal, September 2018

    • Guido, Ciro A.; Caprasecca, Stefano
    • International Journal of Quantum Chemistry, Vol. 119, Issue 1
    • DOI: 10.1002/qua.25711
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: