M. A. L. Marques, A. Rubio, E. K. Gross, K. Burke, F. Nogueira, and C. A. Ullrich,
Time-Dependent Density Functional Theory (Springer Science & Business Media,
2006), Vol. 706.
M. A. L. Marques, N. T. Maitra, F. M. Nogueira, E. K. Gross, and A. Rubio,
Fundamentals of Time-Dependent Density Functional Theory (Springer Science &
Business Media, 2012), Vol. 837.
T. W. Ebbesen, “Hybrid light–matter states in a molecular and material science
perspective,” Acc. Chem. Res. 49, 2403–2412 (2016).
M. Ruggenthaler, J. Flick, C. Pellegrini, H. Appel, I. V. Tokatly, and A. Rubio,
“Quantum-electrodynamical density-functional theory: Bridging quantum optics
and electronic-structure theory,” Phys. Rev. A 90, 012508 (2014).
J. Flick, M. Ruggenthaler, H. Appel, and A. Rubio, “Kohn-Sham approach
to quantum electrodynamical density-functional theory: Exact time-dependent
effective potentials in real space,” Proc. Natl. Acad. Sci. U. S. A. 112, 15285–15290
(2015).
J. Flick, N. Rivera, and P. Narang, “Strong light-matter coupling in quantum
chemistry and quantum photonics,” Nanophotonics 7, 1479–1501 (2018).
J. Feist, J. Galego, and F. J. Garcia-Vidal, “Polaritonic chemistry with organic
molecules,” ACS Photonics 5, 205–216 (2017).
R. F. Ribeiro, L. A. Martínez-Martínez, M. Du, J. Campos-Gonzalez-Angulo, and
J. Yuen-Zhou, “Polariton chemistry: Controlling molecular dynamics with optical
cavities,” Chem. Sci. 9, 6325–6339 (2018).
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10
I. V. Tokatly, “Time-dependent density functional theory for many-electron
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11
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12
M. Ruggenthaler, N. Tancogne-Dejean, J. Flick, H. Appel, and A. Rubio, “From
a quantum-electrodynamical light–matter description to novel spectroscopies,”
Nat. Rev. Chem. 2, 0118 (2018).
13
J. Flick, C. Schäfer, M. Ruggenthaler, H. Appel, and A. Rubio, “Ab initio
optimized effective potentials for real molecules in optical cavities: Photon
contributions to the molecular ground state,” ACS Photonics 5, 992–1005
(2018).
14
C. Schäfer, M. Ruggenthaler, H. Appel, and A. Rubio, “Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry,” Proc.
Natl. Acad. Sci. U. S. A. 116, 4883–4892 (2019).
15
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16
X. Andrade, “Linear and non-linear response phenomena of molecular systems
within time-dependent density functional theory,” Ph.D. thesis, Universidad del
País Vasco, 2010.
17
M. A. Marques, A. Castro, G. F. Bertsch, and A. Rubio, “Octopus: A firstprinciples tool for excited electron–ion dynamics,” Comput. Phys. Commun. 151,
60–78 (2003).
18
A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A.
L. Marques, E. K. U. Gross, and A. Rubio, “Octopus: A tool for the application of
time-dependent density functional theory,” Phys. Status Solidi B 243, 2465–2488
(2006).
19
X. Andrade, D. Strubbe, U. De Giovannini, A. H. Larsen, M. J. T. Oliveira,
J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. J. Verstraete, L. Stella,
F. Nogueira, A. Aspuru-Guzik, A. Castro, M. A. L. Marques, and A. Rubio, “Realspace grids and the Octopus code as tools for the development of new simulation
approaches for electronic systems,” Phys. Chem. Chem. Phys. 17, 31371–31396
(2015).
20
See https://octopus-code.org/ for the Octopus code, tutorials, and examples can
be found on its website.
21
R. Jestädt, M. Ruggenthaler, M. J. T. Oliveira, A. Rubio, and H. Appel, “Lightmatter interactions within the Ehrenfest-Maxwell-Pauli-Kohn-Sham framework:
J. Chem. Phys. 152, 124119 (2020); doi: 10.1063/1.5142502
© Author(s) 2020
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scitation.org/journal/jcp
Fundamentals, implementation, and nano-optical applications,” Adv. Phys. 68,
225–333 (2019); arXiv:1812.05049.
22
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J. Flick, M. Ruggenthaler, H. Appel, and A. Rubio, “Atoms and molecules
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36
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43
V. Rokaj, D. M. Welakuh, M. Ruggenthaler, and A. Rubio, “Light–matter interaction in the long-wavelength limit: No ground-state without dipole self-energy,”
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152, 124119-28
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of Chemical Physics
46
N. M. Hoffmann, C. Schäfer, A. Rubio, A. Kelly, and H. Appel, “Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory ehrenfest dynamics,” Phys. Rev. A 99, 063819
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Note that Hartree-Fock theory is also included within RDMFT by fixing the
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Photonics 6, 2694–2711 (2019).
50
At the current state of the code, we have only implemented the so-called
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The respective results for the equilibrium distance b = 1.61 bohr are shown in
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Performed with the many-body routine of Octopus, see Ref. 19, Sec. 13 for
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L. Xian, D. M. Kennes, N. Tancogne-Dejean, M. Altarelli, and A. Rubio, “Multiflat bands and strong correlations in twisted bilayer boron nitride: Dopinginduced correlated insulator and superconductor,” Nano Lett. 19, 4934–4940
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N. Tancogne-Dejean and A. Rubio, “Parameter-free hybrid functional based on
an extended Hubbard model: DFT+U+V,” arXiv:1911.10813 (2019).
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66
G. E. Topp, N. Tancogne-Dejean, A. F. Kemper, A. Rubio, and M. A. Sentef,
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pyrochlore iridates,” Nature Commun. 9, 4452 (2018).
67
N. Tancogne-Dejean, M. A. Sentef, and A. Rubio, “Ultrafast modification of
hubbard U in a strongly correlated material: Ab initio high-harmonic generation
in NiO,” Phys. Rev. Lett. 121, 097402 (2018).
68
K. Berland, V. R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and
B. I. Lundqvist, “van der Waals forces in density functional theory: A review of the
vdW-DF method,” Rep. Prog. Phys. 78, 066501 (2015).
J. Chem. Phys. 152, 124119 (2020); doi: 10.1063/1.5142502
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69
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, “A consistent and accurate
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P. Buczek, A. Ernst, and L. M. Sandratskii, “Different dimensionality trends
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T. Gorni, I. Timrov, and S. Baroni, “Spin dynamics from time-dependent
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106
J. Walkenhorst, U. De Giovannini, A. Castro, and A. Rubio, “Tailored pumpprobe transient spectroscopy with time-dependent density-functional theory:
Controlling absorption spectra,” Eur. Phys. J. B 89, 128 (2016).
107
U. De Giovannini, “Pump-probe photoelectron spectra,” in Handbook of
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