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Neepa Maitra's Publications

Last updated: June 2014

Book co-editted: Fundamentals of Time-Dependent Density Functional Theory, (Lecture Notes in Physics vol. 837), eds. M. A. L. Marques, N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, A. Rubio (Springer-Verlag, Berlin Heidelberg 2012)

In reverse chronological order: (in pdf)

(55) Time-resolved spectroscopy in time-dependent density functional theory: An exact condition, J. I. Fuks, K. Luo, E. D. Sandoval, N. T. Maitra, submitted (2014)

(54) The exact forces on classical nuclei in non-adiabatic charge transfer, F. Agostini, A. Abedi, Y. Suzuki, S. K. Min, N. T. Maitra, E. K. U. Gross, submitted (2014).

(53) Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long range charge transfer, J. I. Fuks and N. T. Maitra, Phys. Chem. Chem. Phys. 16, 14504 (2014).

(52) Charge-transfer in time-dependent density functional theory: Insights from the Asymmetric Hubbard Model, J. I. Fuks and N.T. Maitra,  Phys. Rev. A. 89, 062502 (2014).

(51) Exact time-dependent Kohn-Sham potentials: Analysis of kinetic and hole contributions, K. Luo, J. I. Fuks, E. Sandoval, P. Elliott, and N. T. Maitra, (special DFT developments issue), J. Chem. Phys. 140, 18A515 (2014).

(50) Exact Electronic Potentials in Coupled Electron-Ion Dynamics, Y. Suzuki, A. Abedi, N. T. Maitra, K. Yamashita, and E.K.U. Gross, Phys. Rev. A. (Rapid Comm.) 89, 040501(R) (2014)

(49) Response to “Comment on ‘Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction”' [J. Chem. Phys. 139, 087101 (2013)], A. Abedi, N. T. Maitra, and E. K. U. Gross, J. Chem. Phys. 139, 087102 (2013).

(48) Absence of Dynamical Steps in the Exact Correlation Potential in Linear Response, K. Luo, P. Elliott, and N. T. Maitra, Phys. Rev. A. 88, 042508  (2013).

(47) Dynamics of charge-transfer processes with time-dependent density functional theory, J. I. Fuks, P. Elliott, A. Rubio, and N. T. Maitra, J. Phys. Chem. Lett. 4, 735 (2013).

(46) Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction and basis set superposition error, D. Roy, M. Marianski, N. T. Maitra, and J. J. Dannenberg, J. Chem. Phys. 137, 134109 (2012).

(45) Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Functional, P. Elliott, J. I. Fuks, A. Rubio, and N. T. Maitra, Phys. Rev. Lett. 109, 266404 (2012).

(44) Viewpoint: The Choreographer of a Most Unusual Electron Dance, N. T. Maitra, Physics 5, 79 (2012)

(43) Correlated Electron-Nuclear Dynamics: Exact Factorization of the Molecular Wavefunction, A. Abedi, N. T. Maitra, and E. K. U. Gross, J. Chem. Phys.  137, 22A530 (special invited issue on non-adiabatic dynamics) (2012).

(42) Propagation of Initially Excited States in Time-Dependent Density-Functional Theory, P. Elliott and N. T. Maitra, Phys. Rev. A. 85, 052510 (2012)

(41)  The Effect of Cusps in Time-Dependent Quantum Mechanics, Z. Yang, N. T. Maitra, and K. Burke, Phys. Rev. Lett. 108, 063003 (2012).

(40) Electron Correlation via Frozen Gaussian Dynamics, P. Elliott and N. T. Maitra, J. Chem. Phys. 135, 104110 (2011).

(39) Memory: History, Initial-State Dependence, and Double-Excitations, N.T. Maitra,  in Fundamentals of Time-Dependent Density Functional Theory, eds. M. A. L. Marques, N.T. Maitra, F. Nogueira, E. K. U. Gross, and A. Rubio (Springer-Verlag, Berlin-Heidelberg, 2011).

(38)  Introduction to TDDFT E.K. U. Gross and  N.T. Maitra,  in Fundamentals of Time-Dependent Density Functional Theory, eds. M. A. L. Marques, N.T. Maitra, F. Nogueira, E. K. U. Gross, and A. Rubio (Springer-Verlag, Berlin-Heidelberg, 2011).

(37) Perspectives on Double-Excitations in TDDFT, P. Elliott, S. Goldson, C. Canahui, N.T. Maitra,  Chem. Phys. 391, 110 (special issue on TDDFT ) (2011).

(36) Charge-Transfer in Time-Dependent Density Functional Theory via Spin-Symmetry-Breaking, J. I. Fuks, A. Rubio, and N. T. Maitra, Phys. Rev. A 83, 042501  (2011).

(35) Exact Factorization of the Time-Dependent Electron-Nuclear Wavefunction, A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010).

(34) Semiclassical Electron Correlation in Density-Matrix Time Propagation, A. K. Rajam, I. Raczkowska, N. T. Maitra,  Phys. Rev. Lett. 105, 113002 (2010).

(33) On the Density-Potential Mapping in Time-Dependent Density Functional Theory, N. T. Maitra, T. N. Todorov, C. Woodward, K. Burke, Phys. Rev. A 81, 042525 (2010).

(32) Autoionizing Resonances in Time-Dependent Density Functional Theory
        A. J. Krueger and N. T. Maitra, Physical Chemistry Chemical Physics, (special TDDFT issue) 11, 4655 (2009).

(31) Phase-Space Explorations in Time-Dependent Density Functional Theory
        A. K. Rajam. P. Hessler, C. Gaun and N. T. Maitra, J. Mol. Structure: Theochem, (special TDDFT issue) 914, 30 (2009).

(30) Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model
        D.G. Tempel, T. J. Martínez, and N. T. Maitra, J. Chem. Theory and Computation, (special issue in honor of John Perdew) 5, 770 (2009). 

(29) Comment on “Critique of the foundations of time-dependent density functional theory [Phys. Rev. A 75, 022513 (2007)]“
        N. T. Maitra, R. van Leeuwen, and K. Burke, Phys. Rev. A 78, 056501 (2008).

 (28) Comment on “Analysis of Floquet formulation of time-dependent density functional theory [Chem. Phys. Lett. 433 (2006) 204]“
        N. T. Maitra, and K. Burke, Chem. Phys. Lett. 441, 167 (2007).

(27) Investigating interaction-induced chaos using time-dependent density functional theory
        A. Wasserman, N. T. Maitra, and E.J. Heller, Phys. Rev. A. 77, 042503 (2008).

(26) An improved exchange-correlation potential for polarizabilities and dissociation in DFT
        N. T. Maitra and M. van Faassen, J. Chem. Phys. 127, 191106 (Rapids) (2007).

(25) On electron-nuclear correlation using time-dependent density functional theory
        N. T. Maitra, J. Chem. Phys. 125, 014110 (2006).

(24) Long-range excitations in time-dependent density functional theory
        N. T. Maitra and D. G. Tempel, J. Chem. Phys. 125, 184111 (2006).

(23) Undoing static correlation: long-range charge transfer in time-dependent density functional theory
        N. T. Maitra,  J. Chem. Phys. 122, 234104 (2005).         

(22) Initial-state dependence and memory
       N. T.  Maitra, in Time-Dependent Density Functional Theory, eds. M.A.L. Marques et al. (Springer, Berlin 2006).              


(21) Continuum states from time-dependent density functional theory
        A. Wasserman, N.T. Maitra, and K. Burke,  J. Chem. Phys. 122, 133103 (2005).

(20) Memory formula for perturbations in time-dependent density functional theory
        N.T. Maitra, Int. J. Quant. Chem. 102, 573 (2005).

(19) Double excitations within time-dependent density functional theory linear response
        N.T. Maitra, F. Zhang, R.J. Cave, and K. Burke, J. Chem. Phys. 120, 5932 (2004).

(18) A dressed time-dependent density functional treatment of the $2^1 A_g$ States of butadiene and hexatriene
        R.J. Cave, F. Zhang, N.T. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39 (2004).

(17) Local density approximation can yield accurate excitations to Rydberg states
        A. Wasserman, N.T. Maitra, and K. Burke, Phys. Rev. Lett. 91, 263001 (2003).

(16) Current-density functional theory of the response of solids
        N.T. Maitra, I. Souza, and K. Burke, Phys. Rev. B 68, 045019 (2003).

(15) On the Floquet formulation of time-dependent density functional theory
        N.T. Maitra, and K. Burke, Chem. Phys. Lett. 359, 237 (2002).

(14) Memory in time-dependent density functional theory
        N.T. Maitra, K. Burke, and C. Woodward, Phys. Rev. Lett. 89, 023002 (2002).

(13) Correlation in time-dependent density functional theory
        P. Hessler, N.T. Maitra, and K. Burke, J. Chem. Phys. 117, 72 (2002) .

(12) What is time-dependent density functional theory? Successes and Challenges
        N.T. Maitra, A. Wasserman, and K. Burke, in Proceedings of the Rodes conference in DFT , ed. A. Gonis (Kluwer) (2001).

(11) Ten topical questions in time-dependent density functional theory
        N.T. Maitra, K. Burke, H. Appel, E.K.U. Gross and R. van Leeuwen, in Reviews of Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr , ed. K.D. Sen (World-Scientific) (2002).

(10) Demonstration of initial-state dependence in density functional theory
        N.T. Maitra and K. Burke, Phys. Rev. A. 63 042501 (2001); erratum 64 039901 (E) (2001).

(9) The pair density in approximate density functionals: the hidden agent
        N.T. Maitra and K. Burke, in Many-Electron Densities and Reduced Density Matrices , ed. J. Cioslowski (Kluwer, New York) (2000).

(8) Semiclassical maps: A study of classically forbidden transitions, sub-h structure, and dynamical localization
        N.T. Maitra J. Chem. Phys. 112, 531 (2000).

(7) Quantum transport through cantori
        N.T. Maitra and E. J. Heller, Phys. Rev. E 61, 3620 (2000).

(6) Semiclassical amplitudes: Supercaustics and the whisker map}
        N.T. Maitra and E. J. Heller, Phys. Rev. A 61, 012107 (2000).

(5) Quantizing constrained systems
        L. Kaplan, N.T. Maitra and E. J. Heller, Phys. Rev. A 56, 2592 (1997).

(4) Barrier tunneling and reflection in the time and energy domains: the battle of the exponentials
        N.T. Maitra and E. J. Heller, Phys. Rev. Lett. 78, 3035 (1997).

(3) Tunneling and the semiclassical propagator: a new perspective
        N.T. Maitra and E. J. Heller, in Classical, Semiclassical and Quantum Dynamics in Atoms, Springer Lecture Notes in Physics, Ed. by H. Friedrich and B. Eckhardt, Berlin, pp. 94 - 111 (1997)

(2) Ergodic properties of quantized toral automorphisms
       S. Klimek, A. Lesniewski, N. Maitra, R. Rubin, J. Math. Phys. 38 (1), 67 (1997).

(1) Semiclassical perturbation approach to quantum reflection
        N.T. Maitra and E. J. Heller, Phys. Rev. A 54, 4763 (1996).

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