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Neepa T. Maitra, Ph.D. - Publications

Affiliations: 
1998 Physics Harvard University, Cambridge, MA, United States 
 2000-2003 Chemistry Rutgers University, New Brunswick, New Brunswick, NJ, United States 
 2003- Physics Hunter College of the City University of New York, New York, NY, United States 
Website:
http://www.hunter.cuny.edu/physics/faculty/maitra/home
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Year Citation  Score
2024 Villaseco Arribas E, Maitra NT, Agostini F. Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states. The Journal of Chemical Physics. 160. PMID 38310471 DOI: 10.1063/5.0186984  0.308
2023 Dar DB, Maitra NT. Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory. The Journal of Chemical Physics. 159. PMID 38038212 DOI: 10.1063/5.0176705  0.387
2023 Villaseco Arribas E, Vindel-Zandbergen P, Roy S, Maitra NT. Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 37750820 DOI: 10.1039/d3cp03464j  0.306
2023 Dar D, Roy S, Maitra NT. Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory. The Journal of Physical Chemistry Letters. 14: 3186-3192. PMID 36971411 DOI: 10.1021/acs.jpclett.3c00122  0.429
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Maitra NT, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.7
2021 Maitra NT. Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory. Annual Review of Physical Chemistry. PMID 34910562 DOI: 10.1146/annurev-physchem-082720-124933  0.431
2021 Lacombe L, Maitra NT. Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 8554-8559. PMID 34464148 DOI: 10.1021/acs.jpclett.1c02020  0.455
2020 Brandenburg JG, Burke K, Fromager E, Gatti M, Giarrusso S, Gidopoulos NI, Gori-Giorgi P, Gowland D, Helgaker T, Hodgson MJP, Lacombe L, Levi G, Loos PF, Maitra NT, Maurina Morais E, et al. New approaches to study excited states in density functional theory: general discussion. Faraday Discussions. PMID 33245076 DOI: 10.1039/d0fd90026e  0.763
2020 Brandenburg JG, Burke K, Cancio A, Erhard J, Fromager E, Ghosal A, Gidopoulos N, Gori-Giorgi P, Helgaker T, Hourahine B, Jacob CR, Kooi D, Maitra N, Mulay MR, Pernal K, et al. New density-functional approximations and beyond: general discussion. Faraday Discussions. PMID 33232402 DOI: 10.1039/d0fd90023k  0.784
2020 Lacombe L, Maitra NT. Developing new and understanding old approximations in TDDFT. Faraday Discussions. PMID 32926040 DOI: 10.1039/D0Fd00049C  0.483
2020 Lacombe L, Maitra NT. Embedding via the Exact Factorization Approach. Physical Review Letters. 124: 206401. PMID 32501082 DOI: 10.1103/Physrevlett.124.206401  0.381
2019 Lacombe L, Hoffmann NM, Maitra NT. Exact Potential Energy Surface for Molecules in Cavities. Physical Review Letters. 123: 083201. PMID 31491208 DOI: 10.1103/Physrevlett.123.083201  0.341
2019 Gossel GH, Lacombe L, Maitra NT. On the numerical solution of the exact factorization equations. The Journal of Chemical Physics. 150: 154112. PMID 31005081 DOI: 10.1063/1.5090802  0.319
2019 Lacombe L, Maitra NT. Density-matrix coupled time-dependent exchange-correlation functional approximations. Journal of Chemical Theory and Computation. PMID 30689380 DOI: 10.1021/Acs.Jctc.8B01159  0.538
2018 Fuks JI, Lacombe L, Nielsen SEB, Maitra NT. Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT. Physical Chemistry Chemical Physics : Pccp. PMID 30311615 DOI: 10.1039/C8Cp03957G  0.481
2018 Gossel GH, Agostini F, Maitra NT. The Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction. Journal of Chemical Theory and Computation. PMID 30063343 DOI: 10.1021/Acs.Jctc.8B00449  0.3
2018 Hoffmann NM, Appel H, Rubio A, Maitra NT. Light-matter interactions via the exact factorization approach European Physical Journal B. 91: 180. DOI: 10.1140/Epjb/E2018-90177-6  0.311
2018 Carrascal DJ, Ferrer J, Maitra N, Burke K. Linear response time-dependent density functional theory of the Hubbard dimer European Physical Journal B. 91: 142. DOI: 10.1140/Epjb/E2018-90114-9  0.766
2018 Lacombe L, Suzuki Y, Watanabe K, Maitra NT. Electron scattering in time-dependent density functional theory European Physical Journal B. 91: 96. DOI: 10.1140/Epjb/E2018-90101-2  0.522
2017 Suzuki Y, Lacombe L, Watanabe K, Maitra NT. Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes. Physical Review Letters. 119: 263401. PMID 29328727 DOI: 10.1103/Physrevlett.119.263401  0.473
2017 Maitra NT. Charge transfer in time-dependent density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28766507 DOI: 10.1088/1361-648X/Aa836E  0.458
2017 Khosravi E, Abedi A, Rubio A, Maitra NT. Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective. Physical Chemistry Chemical Physics : Pccp. PMID 28277579 DOI: 10.1039/C6Cp08539C  0.392
2016 Luo K, Fuks JI, Maitra NT. Studies of spuriously shifting resonances in time-dependent density functional theory. The Journal of Chemical Physics. 145: 044101. PMID 27475342 DOI: 10.1063/1.4955447  0.639
2016 Maitra NT. Perspective: Fundamental aspects of time-dependent density functional theory. The Journal of Chemical Physics. 144: 220901. PMID 27305987 DOI: 10.1063/1.4953039  0.534
2016 Fuks JI, Nielsen SE, Ruggenthaler M, Maitra NT. Time-dependent density functional theory beyond Kohn-Sham Slater determinants. Physical Chemistry Chemical Physics : Pccp. PMID 27010732 DOI: 10.1039/C6Cp00722H  0.527
2016 Elliott P, Maitra NT. Density-matrix propagation driven by semiclassical correlation International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25087  0.753
2015 Khosravi E, Abedi A, Maitra NT. Exact Potential Driving the Electron Dynamics in Enhanced Ionization of H_{2}^{+}. Physical Review Letters. 115: 263002. PMID 26764989 DOI: 10.1103/Physrevlett.115.263002  0.402
2015 Suzuki Y, Abedi A, Maitra NT, Gross EK. Laser-induced electron localization in H2(+): mixed quantum-classical dynamics based on the exact time-dependent potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 26467353 DOI: 10.1039/C5Cp03418C  0.687
2015 Fuks JI, Luo K, Sandoval ED, Maitra NT. Time-resolved spectroscopy in time-dependent density functional theory: an exact condition. Physical Review Letters. 114: 183002. PMID 26000998 DOI: 10.1103/Physrevlett.114.183002  0.644
2015 Agostini F, Abedi A, Suzuki Y, Min SK, Maitra NT, Gross EK. The exact forces on classical nuclei in non-adiabatic charge transfer. The Journal of Chemical Physics. 142: 084303. PMID 25725727 DOI: 10.1063/1.4908133  0.677
2014 Luo K, Fuks JI, Sandoval ED, Elliott P, Maitra NT. Kinetic and interaction components of the exact time-dependent correlation potential. The Journal of Chemical Physics. 140: 18A515. PMID 24832323 DOI: 10.1063/1.4867002  0.782
2014 Fuks JI, Maitra NT. Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer. Physical Chemistry Chemical Physics : Pccp. 16: 14504-13. PMID 24643509 DOI: 10.1039/C4Cp00118D  0.487
2014 Fuks JI, Maitra NT. Charge transfer in time-dependent density-functional theory: Insights from the asymmetric Hubbard dimer Physical Review a - Atomic, Molecular, and Optical Physics. 89. DOI: 10.1103/Physreva.89.062502  0.476
2013 Fuks JI, Elliott P, Rubio A, Maitra NT. Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory. The Journal of Physical Chemistry Letters. 4: 735-9. PMID 26281927 DOI: 10.1021/Jz302099F  0.748
2013 Abedi A, Maitra NT, Gross EK. Response to "Comment on 'Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction"' [J. Chem. Phys. 139, 087101 (2013)]. The Journal of Chemical Physics. 139: 087102. PMID 24007042 DOI: 10.1063/1.4818523  0.614
2013 Luo K, Elliott P, Maitra NT. Absence of dynamical steps in the exact correlation potential in the linear response regime Physical Review a - Atomic, Molecular, and Optical Physics. 88. DOI: 10.1103/Physreva.88.042508  0.78
2013 Fuks JI, Elliott P, Rubio A, Maitra NT. Dynamics of charge-transfer processes with time-dependent density functional theory Journal of Physical Chemistry Letters. 4: 735-739. DOI: 10.1021/jz302099f  0.735
2012 Elliott P, Fuks JI, Rubio A, Maitra NT. Universal dynamical steps in the exact time-dependent exchange-correlation potential. Physical Review Letters. 109: 266404. PMID 23368591 DOI: 10.1103/Physrevlett.109.266404  0.763
2012 Abedi A, Maitra NT, Gross EK. Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction. The Journal of Chemical Physics. 137: 22A530. PMID 23249067 DOI: 10.1063/1.4745836  0.697
2012 Roy D, Marianski M, Maitra NT, Dannenberg JJ. Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error. The Journal of Chemical Physics. 137: 134109. PMID 23039587 DOI: 10.1063/1.4755990  0.369
2012 Yang ZH, Maitra NT, Burke K. Effect of cusps in time-dependent quantum mechanics. Physical Review Letters. 108: 063003. PMID 22401064 DOI: 10.1103/Physrevlett.108.063003  0.766
2012 Elliott P, Maitra NT. Propagation of initially excited states in time-dependent density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/Physreva.85.052510  0.765
2012 Maitra NT. The Choreographer of a Most Unusual Electron Dance Physics. 5: 79. DOI: 10.1103/Physics.5.79  0.404
2012 Marques MAL, Maitra NT, Nogueira FMS, Gross EKU, Rubio A. Fundamentals of time-dependent density functional theory Lecture Notes in Physics. 837: 1-559.  0.439
2011 Elliott P, Maitra NT. Electron correlation via frozen Gaussian dynamics. The Journal of Chemical Physics. 135: 104110. PMID 21932879 DOI: 10.1063/1.3630134  0.742
2011 Fuks JI, Rubio A, Maitra NT. Charge transfer in time-dependent density-functional theory via spin-symmetry breaking Physical Review a - Atomic, Molecular, and Optical Physics. 83. DOI: 10.1103/Physreva.83.042501  0.486
2011 Elliott P, Goldson S, Canahui C, Maitra NT. Perspectives on double-excitations in TDDFT Chemical Physics. 391: 110-119. DOI: 10.1016/J.Chemphys.2011.03.020  0.752
2010 Abedi A, Maitra NT, Gross EK. Exact factorization of the time-dependent electron-nuclear wave function. Physical Review Letters. 105: 123002. PMID 20867633 DOI: 10.1103/Physrevlett.105.123002  0.687
2010 Rajam AK, Raczkowska I, Maitra NT. Semiclassical electron correlation in density-matrix time propagation. Physical Review Letters. 105: 113002. PMID 20867568 DOI: 10.1103/Physrevlett.105.113002  0.483
2010 Maitra NT, Todorov TN, Woodward C, Burke K. Density-potential mapping in time-dependent density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 81. DOI: 10.1103/Physreva.81.042525  0.764
2009 Tempel DG, Martínez TJ, Maitra NT. Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model. Journal of Chemical Theory and Computation. 5: 770-780. PMID 26609582 DOI: 10.1021/Ct800535C  0.496
2009 Krueger AJ, Maitra NT. Autoionizing resonances in time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 11: 4655-63. PMID 19475187 DOI: 10.1039/B902787D  0.488
2009 Tempel DG, Martínez TJ, Maitra NT. Revisiting molecular dissociation in density functional theory: A simple model Journal of Chemical Theory and Computation. 5: 770-780. DOI: 10.1021/ct800535c  0.371
2009 Rajam AK, Hessler P, Gaun C, Maitra NT. Phase-space explorations in time-dependent density functional theory Journal of Molecular Structure: Theochem. 914: 30-37. DOI: 10.1016/J.Theochem.2009.04.008  0.476
2008 Maitra NT, Van Leeuwen R, Burke K. Comment on "critique of the foundations of time-dependent density-functional theory" Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.056501  0.672
2008 Wasserman A, Maitra NT, Heller EJ. Investigating interaction-induced chaos using time-dependent density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 77. DOI: 10.1103/Physreva.77.042503  0.749
2007 Maitra NT, van Faassen M. Improved exchange-correlation potential for polarizability and dissociation in density functional theory. The Journal of Chemical Physics. 126: 191106. PMID 17523786 DOI: 10.1063/1.2741243  0.467
2007 Maitra NT, Burke K. Comment on "Analysis of Floquet formulation of time-dependent density-functional theory"[Chem. Phys. Lett. 433 (2006) 204] Chemical Physics Letters. 441: 167-169. DOI: 10.1016/J.Cplett.2007.04.091  0.756
2006 Maitra NT, Tempel DG. Long-range excitations in time-dependent density functional theory. The Journal of Chemical Physics. 125: 184111. PMID 17115742 DOI: 10.1063/1.2387951  0.535
2006 Maitra NT. On correlated electron-nuclear dynamics using time-dependent density functional theory. The Journal of Chemical Physics. 125: 014110. PMID 16863290 DOI: 10.1063/1.2210471  0.494
2005 Maitra NT. Undoing static correlation: long-range charge transfer in time-dependent density-functional theory. The Journal of Chemical Physics. 122: 234104. PMID 16008427 DOI: 10.1063/1.1924599  0.455
2005 Wasserman A, Maitra NT, Burke K. Continuum states from time-dependent density functional theory. The Journal of Chemical Physics. 122: 144103. PMID 15847512 DOI: 10.1063/1.1877052  0.79
2005 Maitra NT. Memory formulas for perturbations in time-dependent density functional theory International Journal of Quantum Chemistry. 102: 573-581. DOI: 10.1002/Qua.20465  0.523
2004 Maitra NT, Zhang F, Cave RJ, Burke K. Double excitations within time-dependent density functional theory linear response. The Journal of Chemical Physics. 120: 5932-7. PMID 15267474 DOI: 10.1063/1.1651060  0.759
2004 Cave RJ, Zhang F, Maitra NT, Burke K. A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene Chemical Physics Letters. 389: 39-42. DOI: 10.1016/J.Cplett.2004.03.051  0.713
2003 Wasserman A, Maitra NT, Burke K. Accurate Rydberg excitations from the local density approximation. Physical Review Letters. 91: 263001. PMID 14754047 DOI: 10.1103/Physrevlett.91.263001  0.756
2003 Maitra NT, Souza I, Burke K. Current-density functional theory of the response of solids Physical Review B. 68: 45109. DOI: 10.1103/Physrevb.68.045109  0.745
2003 Maitra NT, Souza I, Burke K. Current-density functional theory of the response of solids Physical Review B - Condensed Matter and Materials Physics. 68: 451091-451095.  0.36
2002 Maitra NT, Burke K, Woodward C. Memory in time-dependent density functional theory. Physical Review Letters. 89: 023002. PMID 12096991 DOI: 10.1103/Physrevlett.89.023002  0.766
2002 Hessler P, Maitra NT, Burke K. Correlation in time-dependent density-functional theory Journal of Chemical Physics. 117: 72-81. DOI: 10.1063/1.1479349  0.733
2002 Maitra NT, Burke K. On the floquet formulation of time-dependent density functional theory Chemical Physics Letters. 359: 237-240. DOI: 10.1016/S0009-2614(02)00586-9  0.766
2001 Maitra NT, Burke K. Erratum: Demonstration of initial-state dependence in time-dependent density-functional theory (Phys. Rev. A (2001) 63 (042501)) Physical Review A. 64. DOI: 10.1103/Physreva.64.039901  0.767
2001 Maitra NT, Burke K. Demonstration of initial-state dependence in time-dependent density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 63: 1-7. DOI: 10.1103/Physreva.63.042501  0.764
2000 Maitra NT, Heller EJ. Quantum transport through cantori Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 61: 3620-31. PMID 11088140 DOI: 10.1103/Physreve.61.3620  0.528
2000 Maitra NT, Heller EJ. Semiclassical amplitudes: Supercaustics and the whisker map Physical Review a - Atomic, Molecular, and Optical Physics. 61: 121071-1210710. DOI: 10.1103/Physreva.61.012107  0.558
2000 Maitra NT. Semiclassical maps: A study of classically forbidden transitions, sub-h structure, and dynamical localization Journal of Chemical Physics. 112: 531-544. DOI: 10.1063/1.480545  0.33
1997 Maitra NT, Heller EJ. Barrier tunneling and reflection in the time and energy domains: The battle of the exponentials Physical Review Letters. 78: 3035-3038. DOI: 10.1103/Physrevlett.78.3035  0.529
1997 Kaplan L, Maitra NT, Heller EJ. Quantizing constrained systems Physical Review A. 56: 2592-2599. DOI: 10.1103/PhysRevA.56.2592  0.566
1997 Kaplan L, Maitra NT, Heller EJ. Quantizing constrained systems Physical Review a - Atomic, Molecular, and Optical Physics. 56: 2592-2599. DOI: 10.1103/Physreva.56.2592  0.651
1996 Maitra NT, Heller EJ. Semiclassical perturbation approach to quantum reflection. Physical Review. A. 54: 4763-4769. PMID 9914040 DOI: 10.1103/Physreva.54.4763  0.511
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