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Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1];  [2];  [3];  [1];  [1];  [1];  [1];  [1]
  1. Department of Chemistry and Biochemistry, University of California Merced, Merced, California 95343, United States
  2. Department of Physics, King’s College London, London WC2R 2LS, United Kingdom
  3. Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of California, Merced, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019053
OSTI ID:
1977921
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 5; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (87)

Molecular Chromophore–Catalyst Assemblies for Solar Fuel Applications journal August 2015
Selective Zinc(II)-Ion Fluorescence Sensing by a Functionalized Mesoporous Material Covalently Grafted with a Fluorescent Chromophore and Consequent Biological Applications journal January 2009
Electronic Couplings and Electrostatic Interactions Behind the Light Absorption of Retinal Proteins journal September 2021
Visible light and near-infrared-responsive chromophores for drug delivery-on-demand applications journal September 2015
Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects journal January 1994
Optimization of Plasmonic-Organic Hybrid Electro-Optics journal November 2018
Time-Dependent Density Functional Response Theory for Molecules book November 1995
Adiabatic time-dependent density functional methods for excited state properties journal October 2002
TD-DFT benchmarks: A review journal April 2013
Double excitations within time-dependent density functional theory linear response journal April 2004
A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene journal May 2004
Conical intersections and double excitations in time-dependent density functional theory journal March 2006
Perspectives on double-excitations in TDDFT journal November 2011
Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization journal December 2021
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) † journal December 2008
Bond strength and bond angles for hybrid orbitals composed of arbitrary sets of orbital angular momentum quantum number journal July 1987
Correlation between C-H and C-C spin-spin coupling constants and s character of hybrids calculated by the maximum overlap method journal March 1971
Maximum similarity orbitals for analysis of the electronic excited states journal January 1991
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory journal February 2020
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions journal July 2020
Variational Density Functional Calculations of Excited States via Direct Optimization journal October 2020
Non-adiabatic molecular dynamics with ΔSCF excited states journal November 2018
Capturing multireference excited states by constrained-density-functional theory journal March 2020
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems journal June 2020
Nonadiabatic couplings from a variational excited state method based on constrained DFT journal January 2021
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting journal April 2022
Self-consistent-field calculations of core excited states journal March 2009
Rydberg states of the helium atom journal January 2009
New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd2O– journal November 2021
Photoelectron Spectra of Gd 2 O 2 – and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States journal January 2021
Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine journal September 2014
Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids journal June 2017
On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling journal June 2015
Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface journal June 2018
Basis sets for the calculation of core-electron binding energies journal May 2018
A scaled CIS(D) based method for the calculation of valence and core electron ionization energies journal July 2019
Calculating excited state properties using Kohn-Sham density functional theory journal February 2013
Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins journal April 2015
A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde journal August 2018
Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrazine journal September 1998
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy journal October 2007
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects journal August 2013
General formulation of vibronic spectroscopy in internal coordinates journal February 2016
Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems book October 2011
Accurate First-Principles Calculation of the Vibronic Spectrum of Stacked Perylene Tetracarboxylic Acid Diimides journal February 2020
First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach journal August 2004
Vibronic coupling in the excited cationic states of ethylene: Simulation of the photoelectron spectrum between 12 and 18eV journal May 2005
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra journal January 2012
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches journal August 2019
Vibronic and Environmental Effects in Simulations of Optical Spectroscopy journal January 2021
Quantum and classical relaxation rates from classical simulations journal June 1994
Quantum Dynamics and Vibrational Relaxation journal November 1999
Evaluation of Quantum Correlation Functions from Classical Data † journal August 2002
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations journal December 2012
Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions journal July 2020
Influence of Electronic Polarization on the Spectral Density journal December 2019
The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy journal November 2021
First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent journal January 2021
Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue journal October 2021
Simple Models for Difficult Electronic Excitations journal February 2018
Communication: An efficient analytic gradient theory for approximate spin projection methods journal March 2013
Second derivatives for approximate spin projection methods journal February 2015
Modeling the Photoelectron Spectra of MoNbO 2 – Accounting for Spin Contamination in Density Functional Theory journal August 2015
Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model To Improve Density Functional Calculations journal November 2019
Block-Localized Excitation for Excimer Complex and Diabatic Coupling journal December 2020
One-Electron Electron−Molecule Potentials Consistent with ab Initio Møller−Plesset Theory† journal August 2010
Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models journal November 2015
Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle journal April 1975
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study journal June 2008
On the theoretical prediction of fluorescence rates from first principles using the path integral approach journal January 2018
Absorption and Fluorescence Lineshape Theory for Polynomial Potentials journal November 2016
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation journal March 2019
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets journal April 1984
Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory journal April 1977
Stability analysis for solutions of the closed shell Kohn–Sham equation journal June 1996
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold journal March 1998
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules journal November 1998
Natural ionization orbitals for interpreting electron detachment processes journal May 2016
ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals journal February 2021
Natural transition orbitals journal March 2003
Transition state optimization based on approximate spin-projection (AP) method journal November 2009
Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer journal July 2012
Spin projection with double hybrid density functional theory journal July 2014
A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates journal February 1986
Improving harmonic vibrational frequencies calculations in density functional theory journal June 1997
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution journal February 2007
Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework journal February 2017

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