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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 116, 2018 - Issue 11: 17th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC2017)
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ESCMQC2017

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

Magnus W. D. Hanson-HeineSchool of Chemistry, University of Nottingham, University Park, Nottingham, UKView further author information
,
Michael W. GeorgeSchool of Chemistry, University of Nottingham, University Park, Nottingham, UK;Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo, ChinaView further author information
&
Nicholas A. BesleySchool of Chemistry, University of Nottingham, University Park, Nottingham, UKCorrespondence[email protected]
View further author information
Pages 1452-1459 | Received 07 Nov 2017, Accepted 08 Jan 2018, Published online: 06 Feb 2018

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Jonathan D. Hirst, Andrew M. Teale, Anthony J. Stace & Peter J. Knowles. (2023) Nicholas A. Besley (1972–2021). Molecular Physics 121:7-8.
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Articles from other publishers (13)

Megan Y. Deshaye, Alex T. Wrede & Tim Kowalczyk. (2023) Electronic transition dipole moments from time-independent excited-state density-functional tight-binding. The Journal of Chemical Physics 158:13.
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John M. Herbert. 2023. Theoretical and Computational Photochemistry. Theoretical and Computational Photochemistry 69 118 .
Nicholas A. Besley. (2021) Modeling of the spectroscopy of core electrons with density functional theory. WIREs Computational Molecular Science 11:6.
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Xin-Qiang Wang & Xue-Bin Bian. (2021) Model-potential method for high-order harmonic generation in monolayer graphene. Physical Review A 103:5.
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Ying Hu, Chao Xu, Linfeng Ye, Feng Long Gu & Chaoyuan Zhu. (2021) Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces. Physical Chemistry Chemical Physics 23:9, pages 5236-5243.
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Vinícius Vaz da Cruz, Sebastian Eckert & Alexander Föhlisch. (2021) TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation. Physical Chemistry Chemical Physics 23:3, pages 1835-1848.
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Richard M. Martin. 2020. Electronic Structure. Electronic Structure.
Kevin Carter-Fenk & John M. Herbert. (2020) State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions. Journal of Chemical Theory and Computation 16:8, pages 5067-5082.
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Lianjun Zheng, Agostino Migliore & David N. Beratan. (2020) Electrostatic Field-Induced Oscillator Strength Focusing in Molecules. The Journal of Physical Chemistry B 124:29, pages 6376-6388.
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Linfeng Ye, Chao Xu, Feng Long Gu & Chaoyuan Zhu. (2019) Functional and Basis Set Dependence for Time‐Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis ‐Azobenzene Photoisomerization . Journal of Computational Chemistry 41:7, pages 635-645.
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Magnus W. D. Hanson-Heine. (2019) Excited-State Vibrational Frequencies: Restricted Virtual Space Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 123:13, pages 2949-2956.
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Soumen Ghosh, Jason C. Asher, Laura Gagliardi, Christopher J. Cramer & Niranjan Govind. (2019) A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. The Journal of Chemical Physics 150:10.
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Dávid Mester & Mihály Kállay. (2019) Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals. Journal of Chemical Theory and Computation 15:3, pages 1690-1704.
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