Relevant bibliographies by topics / Time dependent current density functional theory

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Time dependent current density functional theory'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Time dependent current density functional theory"

1

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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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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Kosaka, Keiji. "A Local-Scaling Time-Dependent Current Density Functional Theory." Journal of the Physical Society of Japan 74, no. 10 (October 2005): 2864–65. http://dx.doi.org/10.1143/jpsj.74.2864.

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Telnov, Dmitry A., and Shih-I. Chu. "Generalized Floquet formulation of time-dependent current-density-functional theory." Physical Review A 58, no. 6 (December 1, 1998): 4749–56. http://dx.doi.org/10.1103/physreva.58.4749.

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Tokatly, I. V. "Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain." Physical Chemistry Chemical Physics 11, no. 22 (2009): 4621. http://dx.doi.org/10.1039/b903666k.

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VAN FAASSEN, M. "TIME-DEPENDENT CURRENT-DENSITY-FUNCTIONAL THEORY APPLIED TO ATOMS AND MOLECULES." International Journal of Modern Physics B 20, no. 24 (September 30, 2006): 3419–63. http://dx.doi.org/10.1142/s0217979206035679.

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We review time-dependent current-density-functional theory with the Vignale–Kohn (VK) functional. Historic background and an extensive discussion of the underlying theory is given. In particular, we focus on the application of VK to atoms and (large) molecules in electric fields. Results obtained with VK are shown and the successes and failures of this functional discussed.
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Yuen-Zhou, Joel, César Rodríguez-Rosario, and Alán Aspuru-Guzik. "Time-dependent current-density functional theory for generalized open quantum systems." Physical Chemistry Chemical Physics 11, no. 22 (2009): 4509. http://dx.doi.org/10.1039/b903064f.

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VIGNALE, G. "TIME-DEPENDENT DENSITY FUNCTIONAL THEORY BEYOND THE ADIABATIC APPROXIMATION." International Journal of Modern Physics B 15, no. 10n11 (May 10, 2001): 1714–23. http://dx.doi.org/10.1142/s0217979201006227.

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I review recent advances in understanding the physical character of the exchange-correlation (xc) potential in time-dependent density functional theory. I show that in an electron gas of slowly varying density the dynamical part of the xc potential is an extremely nonlocal functional of the density. This difficulty can be circumvented by introducing an xc vector potential that is a function of the local current density. The form of this vector potential is entirely specified by symmetry. Its physical effects are analogous to those of the viscous force in the Navier-Stokes equation of classical hydrodynamics. Recent applications of the xc vector potential to the calculation of infrared absorption linewidths in quantum wells are described.
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Ullrich, C. A. "Excitation Energies in Time-Dependent (Current-) Density-Functional Theory: A Simple Perspective." Journal of Chemical Theory and Computation 5, no. 4 (February 2, 2009): 859–65. http://dx.doi.org/10.1021/ct800507m.

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Escartín, J. M., M. Vincendon, P. Romaniello, P. M. Dinh, P. G. Reinhard, and E. Suraud. "Towards time-dependent current-density-functional theory in the non-linear regime." Journal of Chemical Physics 142, no. 8 (February 28, 2015): 084118. http://dx.doi.org/10.1063/1.4913291.

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Dissertations / Theses on the topic "Time dependent current density functional theory"

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Ioannou, Andrew George. "Applications of time-dependent current density functional theory." Thesis, University of Cambridge, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.624734.

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Jensen, Daniel S. "Real-Space Approach to Time Dependent Current Density Functional Theory." BYU ScholarsArchive, 2010. https://scholarsarchive.byu.edu/etd/2559.

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A real-space time-domain calculation of the frequency-dependent dielectric constant of nonmetallic crystals is outlined and the integrals required for this calculation are computed. The outline is based on time dependent current density functional theory and is partially implemented in the ab initio density functional theory FIREBALL program. The addition of a vector potential to the Hamiltonian of the system is discussed as well as the need to include the current density in addition to the particle density. The derivation of gradient integrals within a localized atomic-like orbital basis is presented for use in constructing the current density. Due to the generality of the derivation we also give the derivation of the kinetic energy, dipole, and overlap interactions.
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Yam, Chi-yung, and 任志勇. "Linear-scaling time-dependent density functional theory." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2003. http://hub.hku.hk/bib/B31246199.

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Cazorla, Julien J. A. "Real time techniques in time-dependent density functional theory." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615790.

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Van, Caillie Carole. "Electronic structure calculations using time-dependent density functional theory." Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.621205.

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Esplugas, Ricardo Oliveira. "Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes." Thesis, University of Sussex, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496931.

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A particular emphasis of this thesis has been to provide insight into the underlying stability of these complexes and hence interpret experimental data, and to establish the development of solvation shell structure and its effect on reactivity and excited states. Energy decomposition analysis, fragment analysis and charge analysis has been used throughout to provide deeper insight into the nature of the bonding in these complexes. This has also been used successfully to explain observed preferential stability and dissociative loss products.
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Tempel, David Gabriel. "Time-Dependent Density Functional Theory for Open Quantum Systems and Quantum Computation." Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10208.

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First-principles electronic structure theory explains properties of atoms, molecules and solids from underlying physical principles without input from empirical parameters. Time-dependent density functional theory (TDDFT) has emerged as arguably the most widely used first-principles method for describing the time-dependent quantum mechanics of many-electron systems. In this thesis, we will show how the fundamental principles of TDDFT can be extended and applied in two novel directions: The theory of open quantum systems (OQS) and quantum computation (QC). In the first part of this thesis, we prove theorems that establish the foundations of TDDFT for open quantum systems (OQS-TDDFT). OQS-TDDFT allows for a first principles description of non-equilibrium systems, in which the electronic degrees of freedom undergo relaxation and decoherence due to coupling with a thermal environment, such as a vibrational or photon bath. We then discuss properties of functionals in OQS-TDDFT and investigate how these differ from functionals in conventional TDDFT using an exactly solvable model system. Next, we formulate OQS-TDDFT in the linear-response regime, which gives access to environmentally broadened excitation spectra. Lastly, we present a hybrid approach in which TDDFT can be used to construct master equations from first-principles for describing energy transfer in condensed phase systems. In the second part of this thesis, we prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. TDDFT applied to universal Hamiltonians implies that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. This offers the possibility of simplifying computations by using the principles of TDDFT similar to how it is applied in electronic structure theory. Lastly, we discuss a related result; the computational complexity of TDDFT.
Physics
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Zhang, Xing. "Spin-flip time-dependent density functional theory and its applications to photodynamics." The Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1469628877.

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Lacombe, Lionel. "On dynamics beyond time-dependent mean-field theories." Thesis, Toulouse 3, 2016. http://www.theses.fr/2016TOU30185/document.

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Cette thèse présente différentes approches quantiques pour l'exploration de processus dynamiques dans des systèmes multiélectroniques, en particulier après une forte excitation qui peut aboutir à des effets dissipatifs. Les théories de champ moyen sont un outil utile à cet égard. Malgré l'existence de nombreux travaux réalisés ces deux dernières décennies, ces théories peinent à reproduire complètement la corrélation à deux corps. La thermalisation est un des effets des collisions électron-électron. Après un chapitre introductif, on présentera dans le chapitre 2 le formalisme de plusieurs méthodes étudiées dans cette thèse, ayant pour but la description de ces effets en ajoutant un terme de collision au champ moyen. Ces méthodes sont appelées Stochastic Time-Dependent Hartree Fock (STDHF), Extended TDHF (ETDHF) et Collisional TDHF (CTDHF). Cette dernière méthode représente d'une certaine façon le résultat principal de cette thèse. L'implémentation numérique de chacune de ces méthodes sera aussi examinée en détail. Dans les chapitres 3, 4 et 5, nous appliquerons à différents systèmes les méthodes présentées dans le chapitre 2. Dans le chapitre 3, nous étudions d'abord un canal de réaction rare, ici la probabilité d'un électron de s'attacher à un petit agrégat d'eau. Un bon accord avec les données expérimentales a été observé. Dans le chapitre 4, un modèle fréquemment utilisé en physique nucléaire est résolu exactement et comparé quantitativement à STDHF. L'évolution temporelle des observables à un corps s'accorde entre les deux méthodes, plus particulièrement en ce qui concerne le comportement thermique. Néanmoins, pour permettre une bonne description de la dynamique, il est nécessaire d'avoir une grande statistique, ce qui peut être un frein à l'utilisation de STDHF sur de larges systèmes. Pour surpasser cette difficulté, dans le chapitre 5 nous testons CTDHF, qui a été introduit dans le chapitre 2, sur un modèle à une dimension (et sans émission électronique). Le modèle se compose d'électrons dans un potentiel de type jellium avec une interaction auto-cohérente sous la forme d'une fonctionnelle de la densité. L'avantage de ce modèle à une dimension est que les calculs STDHF sont possibles numériquement, ce qui permet une comparaison directe aux calculs CTDHF. Dans cette étude de validité du concept, CTDHF s'accorde remarquablement bien avec STDHF. Cela pose les jalons pour une description efficace de la dissipation dans des systèmes réalistes en trois dimensions par CTDHF
This thesis presents various quantal approaches for the exploration of dynamical processes in multielectronic systems, especially after an intense excitation which can possibly lead to dissipative effects. Mean field theories constitute useful tools in that respect. Despite the existence of numerous works during the past two decades, they have strong difficulties to capture full 2-body correlations. Thermalization is one of these effects that stems from electron-electron collisions. After an introductory chapter, we present in Chapter 2 the formalism of the various schemes studied in this thesis toward the description of such an effect by including collisional terms on top of a mean field theory. These schemes are called Stochastic Time-Dependent Hartree Fock (STDHF), Extended TDHF (ETDHF) and Collisional TDHF (CTDHF). The latter scheme constitutes in some sense the main achievement of this thesis. The numerical realizations of each scheme are also discussed in detail. In Chapters 3, 4 and 5, we apply the approaches discussed in Chapter 2 but in various systems. In Chapter 3, we first explore a rare reaction channel, that is the probability of an electron to attach on small water clusters. Good agreement with experimental data is achieved. In Chapter 4, a model widely used in nuclear physics is exactly solved and quantitatively compared to STDHF. The time evolution of 1-body observables agrees well in both schemes, especially what concerns thermal behavior. However, to allow a good description of the dynamics, one is bound to use a large statistics, which can constitute a hindrance of the use of STDHF in larger systems. To overcome this problem, in Chapter 5, we go for a testing of CTDHF developed in Chapter 2 in a one-dimensional system (and without electronic emission). This system consists in electrons in a jellium potential with a simplified self-consistent interaction expressed as a functional of the density. The advantage of this 1D model is that STDHF calculations are numerically manageable and therefore allows a direct comparison with CTDHF calculations. In this proof of concept study, CTDHF compares remarkably well with STDHF. This thus paves the road toward an efficient description of dissipation in realistic 3D systems by CTDHF
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Tafur, Sergio. "NONLINEAR OPTICAL PROPERTIES OF ORGANIC CHROMOPHORES CALCULATED WITHIN TIME DEPENDENT DENSITY FUNCTIONAL THEORY." Master's thesis, University of Central Florida, 2007. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/4079.

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Time Dependent Density Functional Theory offers a good accuracy/computational cost ratio among different methods used to predict the electronic structure for molecules of practical interest. The Coupled Electronic Oscillator (CEO) formalism was recently shown to accurately predict Nonlinear Optical (NLO) properties of organic chromophores when combined with Time Dependent Density Functional Theory. Unfortunately, CEO does not lend itself easily to interpretation of the structure activity relationships of chromophores. On the other hand, the Sum Over States formalism in combination with semiempirical wavefunction methods has been used in the past for the design of simplified essential states models. These models can be applied to optimization of NLO properties of interest for applications. Unfortunately, TD-DFT can not be combined directly with SOS because state-to-state transition dipoles are not defined in the linear response TD approach. In this work, a second order CEO approach to TD-DFT is simplified so that properties of double excited states and state-to-state transition dipoles may be expressed through the combination of linear response properties. This approach is termed the a posteriori Tamm-Dancoff approximation (ATDA), and validated against high-level wavefunction theory methods. Sum over States (SOS) and related Two-Photon Transition Matrix formalism are then used to predict Two-Photon Absorption (2PA) profiles and anisotropy, as well as Second Harmonic Generation (SHG) properties. Numerical results for several conjugated molecules are in excellent agreement with CEO and finite field calculations, and reproduce experimental measurements well.
M.S.
Department of Physics
Sciences
Physics MS
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Books on the topic "Time dependent current density functional theory"

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Marques, Miguel A. L., Carsten A. Ullrich, Fernando Nogueira, Angel Rubio, Kieron Burke, and Eberhard K. U. Gross, eds. Time-Dependent Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/b11767107.

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T, Maitra Neepa, Nogueira Fernando M. S, Gross E. K. U, Rubio Angel, and SpringerLink (Online service), eds. Fundamentals of Time-Dependent Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012.

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Marques, Miguel A. L., Neepa T. Maitra, Fernando M. S. Nogueira, E. K. U. Gross, and Angel Rubio, eds. Fundamentals of Time-Dependent Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23518-4.

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Time-dependent density-functional theory: Concepts and applications. Oxford: Oxford University Press, 2012.

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Density Functional Theory II: Relativistic and Time Dependent Extensions (Topics in Current Chemistry). Springer, 1996.

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Nalewajski, R. F. Density Functional Theory IV: Relativistic and Time Dependent Extensions (Topics in Current Chemistry, Vol 183). Springer Verlag, 1996.

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Nalewajski, R. F. Density Functional Theory II: Relativistic and Time Dependent Extensions (Topics in Current Chemistry, Vol 181). Springer Verlag, 1996.

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Rubio, Angel, Fernando Nogueira, Eberhard K. U. Gross, Miguel A. L. Marques, Carsten A. Ullrich, and Kieron Burke. Time-Dependent Density Functional Theory. Springer, 2010.

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Maitra, Neepa T., Miguel A. L. Marques, and Fernando M. S. Nogueira. Fundamentals of Time-Dependent Density Functional Theory. Springer, 2012.

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Ullrich, Carsten A. Time-Dependent Density-Functional Theory: Concepts and Applications. Oxford University Press, 2019.

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Book chapters on the topic "Time dependent current density functional theory"

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Vignale, G. "Current Density Functional Theory." In Time-Dependent Density Functional Theory, 75–91. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-35426-3_5.

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de Boeij, P. L. "Solids from Time-Dependent Current DFT." In Time-Dependent Density Functional Theory, 287–300. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-35426-3_19.

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Vignale, Giovanni. "Time-Dependent Current Density Functional Theory." In Fundamentals of Time-Dependent Density Functional Theory, 457–69. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-23518-4_24.

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Vignale, G., and Walter Kohn. "Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fields." In Electronic Density Functional Theory, 199–216. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_14.

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van Leeuwen, Robert. "The Keldysh Formalism Applied to Time-Dependent Current-Density-Functional Theory." In The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State, 43–68. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-017-0409-0_5.

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Sharma, S., J. K. Dewhurst, and E. K. U. Gross. "Optical Response of Extended Systems Using Time-Dependent Density Functional Theory." In Topics in Current Chemistry, 235–57. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/128_2014_529.

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Tosi, M. P., M. L. Chiofalo, A. Minguzzi, and R. Nifosì. "Current-Density Functional Theory of Time-Dependent Linear Response in Quantal Fluids: Recent Progress." In New Approaches to Problems in Liquid State Theory, 491–502. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4564-0_28.

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van Leeuwen, R., and E. K. U. Gross. "Multicomponent Density-Functional Theory." In Time-Dependent Density Functional Theory, 93–106. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-35426-3_6.

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Dobson, John F. "Time-Dependent Density-Functional Theory." In Electronic Density Functional Theory, 43–53. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_4.

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Marques, Miguel A. L., and Eberhard K. U. Gross. "Time-Dependent Density Functional Theory." In Lecture Notes in Physics, 144–84. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/3-540-37072-2_4.

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Conference papers on the topic "Time dependent current density functional theory"

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VAN LEEUWEN, ROBERT. "NONEQUILIBRIUM GREEN FUNCTIONS IN TIME-DEPENDENT CURRENT-DENSITY-FUNCTIONAL THEORY." In Proceedings of the Conference. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812705129_0038.

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VIGNALE, G. "TIME-DEPENDENT DENSITY FUNCTIONAL THEORY BEYOND THE ADIABATIC APPROXIMATION." In Proceedings of the 10th International Conference. WORLD SCIENTIFIC, 2000. http://dx.doi.org/10.1142/9789812792754_0048.

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ANDRAE, K., A. POHL, P. G. REINHARD, C. LEGRAND, M. MA, and E. SURAUD. "TIME-DEPENDENT DENSITY FUNCTIONAL THEORY FROM A PRACTITIONERS PERSPECTIVE." In Proceedings of the Conference. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812705129_0037.

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Jerome, Joseph W. "Operator newton iterative convergence for time dependent density functional theory." In 2015 International Workshop on Computational Electronics (IWCE). IEEE, 2015. http://dx.doi.org/10.1109/iwce.2015.7301967.

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Furche, Filipp, Enrico Tapavicza, Robert Send, P. M. Champion, and L. D. Ziegler. "Tackling Non-Adiabatic Effects by Time-Dependent Density Functional Theory." In XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY. AIP, 2010. http://dx.doi.org/10.1063/1.3482452.

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Nakatsukasa, Takashi, Tsunenori Inakura, Paolo Avogadro, Shuichiro Ebata, Koichi Sato, and Kazuhiro Yabana. "Linear-response calculation in the time-dependent density functional theory." In ORIGIN OF MATTER AND EVOLUTION OF GALAXIES 2011. AIP, 2012. http://dx.doi.org/10.1063/1.4763387.

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Jia, Weile, Lin-Wang Wang, and Lin Lin. "Parallel transport time-dependent density functional theory calculations with hybrid functional on summit." In SC '19: The International Conference for High Performance Computing, Networking, Storage, and Analysis. New York, NY, USA: ACM, 2019. http://dx.doi.org/10.1145/3295500.3356144.

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Yam, Chi Yung, Fan Wang, GuanHua Chen, George Maroulis, and Theodore E. Simos. "An O(N) Time-Domain Method for Time-Dependent Density Functional Theory." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3225398.

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Bellucci, S., A. Sindona, D. Mencarelli, and L. Pierantoni. "Electrical conductivity of graphene: a time-dependent density functional theory study." In 2015 International Semiconductor Conference (CAS). IEEE, 2015. http://dx.doi.org/10.1109/smicnd.2015.7355209.

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Takeuchi, Takashi, Masashi Noda, and Kazuhiro Yabana. "Numerical Analysis of Quantum Plasmonic Metasuraface by Time-Dependent Density Functional Theory." In 2019 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD). IEEE, 2019. http://dx.doi.org/10.1109/nusod.2019.8806774.

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Reports on the topic "Time dependent current density functional theory"

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Di Ventra, Massimiliano. Time-dependent current-density-functional theory of charge, energy and spin transport and dynamics in nanoscale systems. Final Report. Office of Scientific and Technical Information (OSTI), June 2019. http://dx.doi.org/10.2172/1524794.

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Maitra, Neepa T. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling. Office of Scientific and Technical Information (OSTI), July 2016. http://dx.doi.org/10.2172/1467834.

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Baczewski, Andrew David, Luke Shulenburger, Michael Paul Desjarlais, and Rudolph J. Magyar. Numerical implementation of time-dependent density functional theory for extended systems in extreme environments. Office of Scientific and Technical Information (OSTI), February 2014. http://dx.doi.org/10.2172/1204090.

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Maitra, Neepa. Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory. Office of Scientific and Technical Information (OSTI), August 2017. http://dx.doi.org/10.2172/1422032.

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Maitra, Neepa. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report. Office of Scientific and Technical Information (OSTI), July 2016. http://dx.doi.org/10.2172/1262274.

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Nelson, Tammie, and Huajing Song. Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials. Office of Scientific and Technical Information (OSTI), April 2021. http://dx.doi.org/10.2172/1778729.

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