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Journal articles on the topic 'Real-time time-dependent density functional theory'

Author: Grafiati

Published: 4 June 2021

Last updated: 11 February 2022

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1

Krishtal, Alisa, Davide Ceresoli, and Michele Pavanello. "Subsystem real-time time dependent density functional theory." Journal of Chemical Physics 142, no. 15 (April 21, 2015): 154116. http://dx.doi.org/10.1063/1.4918276.

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2

Provorse, Makenzie R., Bradley F. Habenicht, and Christine M. Isborn. "Peak-Shifting in Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11, no. 10 (September 17, 2015): 4791–802. http://dx.doi.org/10.1021/acs.jctc.5b00559.

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3

Provorse, Makenzie R., and Christine M. Isborn. "Electron dynamics with real-time time-dependent density functional theory." International Journal of Quantum Chemistry 116, no. 10 (February 5, 2016): 739–49. http://dx.doi.org/10.1002/qua.25096.

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4

Baer, Roi, and Daniel Neuhauser. "Real-time linear response for time-dependent density-functional theory." Journal of Chemical Physics 121, no. 20 (November 22, 2004): 9803–7. http://dx.doi.org/10.1063/1.1808412.

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5

Fischer, Sean A., Christopher J. Cramer, and Niranjan Govind. "Excited State Absorption from Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11, no. 9 (August 25, 2015): 4294–303. http://dx.doi.org/10.1021/acs.jctc.5b00473.

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6

Lee, K. M., K. Yabana, and G. F. Bertsch. "Magnetic circular dichroism in real-time time-dependent density functional theory." Journal of Chemical Physics 134, no. 14 (April 14, 2011): 144106. http://dx.doi.org/10.1063/1.3575587.

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7

Marques, M. A. L., and E. K. U. Gross. "TIME-DEPENDENT DENSITY FUNCTIONAL THEORY." Annual Review of Physical Chemistry 55, no. 1 (June 2004): 427–55. http://dx.doi.org/10.1146/annurev.physchem.55.091602.094449.

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8

Habenicht, Bradley F., Noriyuki P. Tani, Makenzie R. Provorse, and Christine M. Isborn. "Two-electron Rabi oscillations in real-time time-dependent density-functional theory." Journal of Chemical Physics 141, no. 18 (November 14, 2014): 184112. http://dx.doi.org/10.1063/1.4900514.

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9

Donati, Greta, Andrew Wildman, Stefano Caprasecca, David B. Lingerfelt, Filippo Lipparini, Benedetta Mennucci, and Xiaosong Li. "Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field." Journal of Physical Chemistry Letters 8, no. 21 (October 13, 2017): 5283–89. http://dx.doi.org/10.1021/acs.jpclett.7b02320.

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10

Yabana, K., T. Nakatsukasa, J. I. Iwata, and G. F. Bertsch. "Real-time, real-space implementation of the linear response time-dependent density-functional theory." physica status solidi (b) 243, no. 5 (April 2006): 1121–38. http://dx.doi.org/10.1002/pssb.200642005.

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11

Zempo, Y., and S. S. Kano. "Применение метода максимальной энтропии к временным рядам, получаемым в реальном времени в рамках нестационарной теории функционала плотности." Успехи кибернетики / Russian Journal of Cybernetics, no. 2 (June 30, 2021): 64–73. http://dx.doi.org/10.51790/2712-9942-2021-2-2-5.

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The maximum entropy method is one of the key techniques for spectral analysis. The main feature is to describe spectra in low frequency with short timeseries data. We adopted the maximum entropy method to analyze the spectrum from the dipole moment obtained by the timedependent density functional theory calculation in real time, which is intensively studied and applied to computing optical properties. In the maximum entropy method analysis, we proposed that we use the concatenated data set made from severaltimes repeated raw data together with the phase. We have applied this technique to spectral analysis of the dynamic dipole moment obtained from timedependent density functional theory dipole moment of several molecules such as oligofluorene with n = 8. As a result, the higher resolution can be obtained without any peak shift due to the phase jump. The peak position is in good agreement to that of FT with just raw data. This paper presents the efficiency and characteristic features of this technique. Метод максимальной энтропии — один из основных в спектральном анализе. Его главная особенность — описание низкочастотных спектров короткими временными рядами данных. Авторы применили метод максимальной энтропии для анализа спектров дипольного момента, полученных расчетами в реальном времени по нестационарной теории функционала плотности. Данный вопрос интенсивно изучается и находит практическое применение при расчетах оптических свойств. При анализе методом максимальной энтропии предложено использовать объединенные наборы данных, включающие несколько повторяющихся последовательностей исходных данных с учетом фазы. Данный метод был применен при проведении спектрального анализа динамического дипольного момента, рассчитанного по нестационарной теории функционала плотности на основе дипольного момента нескольких молекул — в частности, молекул олигофлуорена при n = 8. В итоге удалось повысить разрешение без смещения максимумов из-за скачка фазы. Положение максимумов хорошо согласуется с результатами применения преобразования Фурье к необработанным исходным данным. В настоящей статье представлены особенности данного метода и показатели его эффективности.

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12

Bulgac, Aurel. "Time-Dependent Density Functional Theory and the Real-Time Dynamics of Fermi Superfluids." Annual Review of Nuclear and Particle Science 63, no. 1 (October 19, 2013): 97–121. http://dx.doi.org/10.1146/annurev-nucl-102212-170631.

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13

Isborn, Christine M., and Xiaosong Li. "Singlet−Triplet Transitions in Real-Time Time-Dependent Hartree−Fock/Density Functional Theory." Journal of Chemical Theory and Computation 5, no. 9 (August 12, 2009): 2415–19. http://dx.doi.org/10.1021/ct900264b.

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14

Mattiat, Johann, and Sandra Luber. "Vibrational (resonance) Raman optical activity with real time time dependent density functional theory." Journal of Chemical Physics 151, no. 23 (December 21, 2019): 234110. http://dx.doi.org/10.1063/1.5132294.

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15

Rehn, Daniel A., Yuan Shen, Marika E. Buchholz, Madan Dubey, Raju Namburu, and Evan J. Reed. "ODE integration schemes for plane-wave real-time time-dependent density functional theory." Journal of Chemical Physics 150, no. 1 (January 7, 2019): 014101. http://dx.doi.org/10.1063/1.5056258.

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16

Thiele, Mark, and Stephan Kümmel. "Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time." Physical Chemistry Chemical Physics 11, no. 22 (2009): 4631. http://dx.doi.org/10.1039/b902567g.

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17

Toogoshi, M., S. S. Kano, and Y. Zempo. "Improved Maximum Entropy Method applied to Real-time Time-Dependent Density Functional Theory." Journal of Physics: Conference Series 905 (October 2017): 012006. http://dx.doi.org/10.1088/1742-6596/905/1/012006.

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18

Goings, Joshua J., Joseph M. Kasper, Franco Egidi, Shichao Sun, and Xiaosong Li. "Real time propagation of the exact two component time-dependent density functional theory." Journal of Chemical Physics 145, no. 10 (September 13, 2016): 104107. http://dx.doi.org/10.1063/1.4962422.

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19

Niehaus, T. A. "Approximate time-dependent density functional theory." Journal of Molecular Structure: THEOCHEM 914, no. 1-3 (November 2009): 38–49. http://dx.doi.org/10.1016/j.theochem.2009.04.034.

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20

Munakata, Toyonori. "Time-dependent density-functional theory withHtheorems." Physical Review E 50, no. 3 (September 1, 1994): 2347–50. http://dx.doi.org/10.1103/physreve.50.2347.

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21

Ko, Chaehyuk, David K. Malick, Dale A. Braden, Richard A. Friesner, and Todd J. Martínez. "Pseudospectral time-dependent density functional theory." Journal of Chemical Physics 128, no. 10 (March 14, 2008): 104103. http://dx.doi.org/10.1063/1.2834222.

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22

Tsekov, Roumen. "Dissipative Time Dependent Density Functional Theory." International Journal of Theoretical Physics 48, no. 9 (June 2, 2009): 2660–64. http://dx.doi.org/10.1007/s10773-009-0054-6.

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23

Soba, Alejandro, Edgar Alejandro Bea, Guillaume Houzeaux, Hadrien Calmet, and José María Cela. "Real-space density functional theory and time dependent density functional theory using finite/infinite element methods." Computer Physics Communications 183, no. 12 (December 2012): 2581–88. http://dx.doi.org/10.1016/j.cpc.2012.07.007.

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24

Müller, Carolin, Manas Sharma, and Marek Sierka. "Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method." Journal of Computational Chemistry 41, no. 30 (September 10, 2020): 2573–82. http://dx.doi.org/10.1002/jcc.26412.

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25

Jia, Weile, Dong An, Lin-Wang Wang, and Lin Lin. "Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge." Journal of Chemical Theory and Computation 14, no. 11 (October 23, 2018): 5645–52. http://dx.doi.org/10.1021/acs.jctc.8b00580.

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26

Akama, Tomoko, Yutaka Imamura, and Hiromi Nakai. "Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations." Chemistry Letters 39, no. 4 (April 5, 2010): 407–9. http://dx.doi.org/10.1246/cl.2010.407.

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27

Pusateri, Fabio, and Israel Michael Sigal. "Long-Time Behaviour of Time-Dependent Density Functional Theory." Archive for Rational Mechanics and Analysis 241, no. 1 (May 6, 2021): 447–73. http://dx.doi.org/10.1007/s00205-021-01656-1.

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28

Hirata, So, and Martin Head-Gordon. "Time-dependent density functional theory for radicals." Chemical Physics Letters 302, no. 5-6 (March 1999): 375–82. http://dx.doi.org/10.1016/s0009-2614(99)00137-2.

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29

Tölle, Johannes, Michael Böckers, and Johannes Neugebauer. "Exact subsystem time-dependent density-functional theory." Journal of Chemical Physics 150, no. 18 (May 14, 2019): 181101. http://dx.doi.org/10.1063/1.5097124.

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30

Dhara, Asish K., and Swapan K. Ghosh. "Density-functional theory for time-dependent systems." Physical Review A 35, no. 1 (January 1, 1987): 442–44. http://dx.doi.org/10.1103/physreva.35.442.

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31

Casida, M. E., and M. Huix-Rotllant. "Progress in Time-Dependent Density-Functional Theory." Annual Review of Physical Chemistry 63, no. 1 (May 5, 2012): 287–323. http://dx.doi.org/10.1146/annurev-physchem-032511-143803.

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32

Chiofalo, M. L., and M. P. Tosi. "Time-dependent density-functional theory for superfluids." Europhysics Letters (EPL) 53, no. 2 (January 2001): 162–68. http://dx.doi.org/10.1209/epl/i2001-00131-8.

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33

Botti, Silvana. "Applications of Time-Dependent Density Functional Theory." Physica Scripta T109 (2004): 54. http://dx.doi.org/10.1238/physica.topical.109a00054.

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34

Hessler, Paul, Neepa T. Maitra, and Kieron Burke. "Correlation in time-dependent density-functional theory." Journal of Chemical Physics 117, no. 1 (July 2002): 72–81. http://dx.doi.org/10.1063/1.1479349.

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35

Delley, B. "Time dependent density functional theory with DMol3." Journal of Physics: Condensed Matter 22, no. 38 (September 7, 2010): 384208. http://dx.doi.org/10.1088/0953-8984/22/38/384208.

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36

Wacker, O. J., R. Kümmel, and E. K. U. Gross. "Time-Dependent Density-Functional Theory for Superconductors." Physical Review Letters 73, no. 21 (November 21, 1994): 2915–18. http://dx.doi.org/10.1103/physrevlett.73.2915.

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37

Takimoto, Y., F. D. Vila, and J. J. Rehr. "Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules." Journal of Chemical Physics 127, no. 15 (October 21, 2007): 154114. http://dx.doi.org/10.1063/1.2790014.

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38

MUNDT, MICHAEL. "REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME." Journal of Theoretical and Computational Chemistry 08, no. 04 (August 2009): 561–74. http://dx.doi.org/10.1142/s0219633609004915.

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The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.

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39

Fernando, Ranelka G., Mary C. Balhoff, and Kenneth Lopata. "X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11, no. 2 (January 18, 2015): 646–54. http://dx.doi.org/10.1021/ct500943m.

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40

Ding, Feizhi, Benjamin E. Van Kuiken, Bruce E. Eichinger, and Xiaosong Li. "An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory." Journal of Chemical Physics 138, no. 6 (February 14, 2013): 064104. http://dx.doi.org/10.1063/1.4790583.

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41

Thomas, Martin, Federico Latorre, and Philipp Marquetand. "Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory." Journal of Chemical Physics 138, no. 4 (January 28, 2013): 044101. http://dx.doi.org/10.1063/1.4776218.

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42

McFarland, John, and Efstratios Manousakis. "Imaginary-time time-dependent density functional theory for periodic systems." Journal of Physics: Condensed Matter 33, no. 5 (November 10, 2020): 055903. http://dx.doi.org/10.1088/1361-648x/abbe7e.

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43

Mosquera, Martín A., and Adam Wasserman. "Time-Dependent Electronic Populations in Fragment-Based Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11, no. 8 (July 7, 2015): 3530–36. http://dx.doi.org/10.1021/acs.jctc.5b00342.

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44

Yang, Junjie, Zheng Pei, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, Bin Wang, Christine M. Aikens, Wanzhen Liang, and Yihan Shao. "Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations." Physical Chemistry Chemical Physics 22, no. 46 (2020): 26838–51. http://dx.doi.org/10.1039/d0cp04206d.

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45

De Santis, Matteo, Leonardo Belpassi, Christoph R. Jacob, André Severo Pereira Gomes, Francesco Tarantelli, Lucas Visscher, and Loriano Storchi. "Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions." Journal of Chemical Theory and Computation 16, no. 9 (July 27, 2020): 5695–711. http://dx.doi.org/10.1021/acs.jctc.0c00603.

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46

Baer, Roi, Yair Kurzweil, and Lorenz S. Cederbaum. "Time-dependent density functional theory for nonadiabatic processes." Israel Journal of Chemistry 45, no. 1-2 (May 2005): 161–70. http://dx.doi.org/10.1560/n7n9-j2au-5tb9-5frl.

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47

Magierski, P., J. Grineviciute, and K. Sekizawa. "Pairing Dynamics and Time-dependent Density Functional Theory." Acta Physica Polonica B 49, no. 3 (2018): 281. http://dx.doi.org/10.5506/aphyspolb.49.281.

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48

Nagy, Á. "Time-dependent density functional theory as a thermodynamics." Journal of Molecular Structure: THEOCHEM 943, no. 1-3 (March 2010): 48–52. http://dx.doi.org/10.1016/j.theochem.2009.10.010.

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49

Laurent, Adèle D., Carlo Adamo, and Denis Jacquemin. "Dye chemistry with time-dependent density functional theory." Phys. Chem. Chem. Phys. 16, no. 28 (2014): 14334–56. http://dx.doi.org/10.1039/c3cp55336a.

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50

Van Caillie, Carole, and Roger D. Amos. "Raman intensities using time dependent density functional theory." Physical Chemistry Chemical Physics 2, no. 10 (2000): 2123–29. http://dx.doi.org/10.1039/a909807k.

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