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Journal articles on the topic 'Time-dependent density functional theory'

Author: Grafiati
Published: 4 June 2021
Last updated: 14 March 2023

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1

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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2

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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3

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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4

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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5

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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6

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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7

DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY." International Journal of Modern Physics B 13, no. 05n06 (March 10, 1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.

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A brief summary is given of electronic density functional theory, including recent developments: generalized gradient methods, hybrid functionals, time dependent density functionals and excited states, van der Waals energy functionals.
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8

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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9

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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10

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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11

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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12

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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13

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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14

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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15

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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16

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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17

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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18

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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19

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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20

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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21

Xu, Bu-Xing, and A. K. Rajagopal. "Current-density-functional theory for time-dependent systems." Physical Review A 31, no. 4 (April 1, 1985): 2682–84. http://dx.doi.org/10.1103/physreva.31.2682.

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22

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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23

Vahtras, Olav, and Zilvinas Rinkevicius. "General excitations in time-dependent density functional theory." Journal of Chemical Physics 126, no. 11 (March 21, 2007): 114101. http://dx.doi.org/10.1063/1.2566733.

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24

Maitra, Neepa T. "Charge transfer in time-dependent density functional theory." Journal of Physics: Condensed Matter 29, no. 42 (September 8, 2017): 423001. http://dx.doi.org/10.1088/1361-648x/aa836e.

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25

Whitfield, J. D., M.-H. Yung, D. G. Tempel, S. Boixo, and A. Aspuru-Guzik. "Computational complexity of time-dependent density functional theory." New Journal of Physics 16, no. 8 (August 15, 2014): 083035. http://dx.doi.org/10.1088/1367-2630/16/8/083035.

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26

Li, Tie-Cheng, and Pei-qing Tong. "Time-dependent density-functional theory for multicomponent systems." Physical Review A 34, no. 1 (July 1, 1986): 529–32. http://dx.doi.org/10.1103/physreva.34.529.

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27

Krueger, August J., and Neepa T. Maitra. "Autoionizing resonances in time-dependent density functional theory." Physical Chemistry Chemical Physics 11, no. 22 (2009): 4655. http://dx.doi.org/10.1039/b902787d.

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28

Hessler, Paul, Jang Park, and Kieron Burke. "Several Theorems in Time-Dependent Density Functional Theory." Physical Review Letters 82, no. 2 (January 11, 1999): 378–81. http://dx.doi.org/10.1103/physrevlett.82.378.

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29

Walker, Brent, and Ralph Gebauer. "Ultrasoft pseudopotentials in time-dependent density-functional theory." Journal of Chemical Physics 127, no. 16 (October 28, 2007): 164106. http://dx.doi.org/10.1063/1.2786999.

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30

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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31

Wang, Fan, Chi Yung Yam, LiHong Hu, and GuanHua Chen. "Time-dependent density functional theory based Ehrenfest dynamics." Journal of Chemical Physics 135, no. 4 (July 28, 2011): 044126. http://dx.doi.org/10.1063/1.3615958.

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32

Telnov, Dmitry A., and Shih-I. Chu. "Floquet formulation of time-dependent density functional theory." Chemical Physics Letters 264, no. 5 (January 1997): 466–76. http://dx.doi.org/10.1016/s0009-2614(96)01370-x.

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33

Burdick, W. Russell, Yousef Saad, Leeor Kronik, Igor Vasiliev, Manish Jain, and James R. Chelikowsky. "Parallel implementation of time-dependent density functional theory." Computer Physics Communications 156, no. 1 (December 2003): 22–42. http://dx.doi.org/10.1016/s0010-4655(03)00413-2.

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34

VAN LEEUWEN, ROBERT. "KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY." International Journal of Modern Physics B 15, no. 14 (June 10, 2001): 1969–2023. http://dx.doi.org/10.1142/s021797920100499x.

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We give an overview of the underlying concepts of time-dependent density-functional theory. The basic relations between densities, potentials and initial states, for time-dependent many-body systems are discussed. We obtain some new results concerning the invertability of response functions. Some fundamental difficulties associated with the time-dependent action principle are discussed and we show how these difficulties can be resolved by means of the Keldysh formalism.
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35

Zheng, Xiao, GuanHua Chen, Yan Mo, SiuKong Koo, Heng Tian, ChiYung Yam, and YiJing Yan. "Time-dependent density functional theory for quantum transport." Journal of Chemical Physics 133, no. 11 (September 21, 2010): 114101. http://dx.doi.org/10.1063/1.3475566.

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36

Botti, Silvana, Arno Schindlmayr, Rodolfo Del Sole, and Lucia Reining. "Time-dependent density-functional theory for extended systems." Reports on Progress in Physics 70, no. 3 (February 13, 2007): 357–407. http://dx.doi.org/10.1088/0034-4885/70/3/r02.

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37

Petersilka, M., U. J. Gossmann, and E. K. U. Gross. "Excitation Energies from Time-Dependent Density-Functional Theory." Physical Review Letters 76, no. 8 (February 19, 1996): 1212–15. http://dx.doi.org/10.1103/physrevlett.76.1212.

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38

Wasserman, Adam, Neepa T. Maitra, and Kieron Burke. "Continuum states from time-dependent density functional theory." Journal of Chemical Physics 122, no. 14 (April 8, 2005): 144103. http://dx.doi.org/10.1063/1.1877052.

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39

Kwok, Yanho, Yu Zhang, and GuanHua Chen. "Time-dependent density functional theory for quantum transport." Frontiers of Physics 9, no. 6 (July 19, 2013): 698–710. http://dx.doi.org/10.1007/s11467-013-0361-5.

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40

Yam, Chi Yung, Satoshi Yokojima, and GuanHua Chen. "Localized-density-matrix implementation of time-dependent density-functional theory." Journal of Chemical Physics 119, no. 17 (November 2003): 8794–803. http://dx.doi.org/10.1063/1.1613634.

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41

Mosquera, Martín A., and Adam Wasserman. "Current density partitioning in time-dependent current density functional theory." Journal of Chemical Physics 140, no. 18 (May 14, 2014): 18A525. http://dx.doi.org/10.1063/1.4867003.

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42

van Gisbergen, S. J. A., J. G. Snijders, and E. J. Baerends. "Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory." Journal of Chemical Physics 109, no. 24 (December 22, 1998): 10644–56. http://dx.doi.org/10.1063/1.477762.

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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

Marshall, Delmar. "Computational studies of CO and CO+: Density functional theory and time-dependent density functional theory." Journal of Quantitative Spectroscopy and Radiative Transfer 109, no. 15 (October 2008): 2546–60. http://dx.doi.org/10.1016/j.jqsrt.2008.05.005.

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45

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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46

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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47

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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48

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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49

Petsalakis, Ioannis D., Nikos Tagmatarchis, and Giannoula Theodorakopoulos. "Theoretical Study of Fulleropyrrolidines by Density Functional and Time-Dependent Density Functional Theory." Journal of Physical Chemistry C 111, no. 38 (September 2007): 14139–49. http://dx.doi.org/10.1021/jp0743774.

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50

Jensen, Daniel S., and Adam Wasserman. "Numerical density-to-potential inversions in time-dependent density functional theory." Physical Chemistry Chemical Physics 18, no. 31 (2016): 21079–91. http://dx.doi.org/10.1039/c6cp00312e.

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