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Perspective: Fundamental aspects of time-dependent density functional theory

The Journal of chemical physics, 2016-06, Vol.144 (22), p.220901-220901

Maitra, Neepa T.

2016

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First principles prediction of novel quantum topological insulator state in two-dimensional XMg2Bi2 (X=Eu/Yb)

Journal of physics. Condensed matter, 2024-06, Vol.36 (37)

2024

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Orbital order and electron itinerancy in CoV2O4 and Mn0.5Co0.5V2O4 from first principles

Journal of physics. Condensed matter, 2020-07, Vol.32 (28), p.285501-285501

2020

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Exact factorization of the time-dependent electron-nuclear wave function

Physical review letters, 2010-09, Vol.105 (12), p.123002-123002, Article 123002

2010

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Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A530-22A530

2012

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Exact Factorization Adventures: A Promising Approach for Non-Bound States

Molecules (Basel, Switzerland), 2022-06, Vol.27 (13), p.4002

2022

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Time-resolved spectroscopy in time-dependent density functional theory: an exact condition

Physical review letters, 2015-05, Vol.114 (18), p.183002-183002, Article 183002

2015

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Charge transfer in time-dependent density functional theory

Journal of physics. Condensed matter, 2017-10, Vol.29 (42), p.423001-423001

Maitra, Neepa T

2017

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Universal dynamical steps in the exact time-dependent exchange-correlation potential

Physical review letters, 2012-12, Vol.109 (26), p.266404-266404, Article 266404

2012

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Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

npj computational materials, 2023-07, Vol.9 (1), p.124-15, Article 124

2023

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The exact forces on classical nuclei in non-adiabatic charge transfer

The Journal of chemical physics, 2015-02, Vol.142 (8), p.084303-084303

2015

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Double excitations within time-dependent density functional theory linear response

The Journal of chemical physics, 2004-04, Vol.120 (13), p.5932-5937

2004

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Emergence of weak pyrochlore phase and signature of field induced spin ice ground state in Dy2−xLaxZr2O7; x = 0, 0.15, 0.3

Journal of physics. Condensed matter, 2020-08, Vol.32 (36)

2020

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The effect of antisite disorder on magnetic and exchange bias properties of Gd-substituted Y2CoMnO6 double perovskite

Journal of physics. Condensed matter, 2022-10, Vol.34 (43)

2022

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Electron scattering in time-dependent density functional theory

The European physical journal. B, Condensed matter physics, 2018-06, Vol.91 (6), p.1-9, Article 96

2018

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Magnetocaloric effects from an interplay of magnetic sublattices in Nd2NiMnO6

Journal of physics. Condensed matter, 2019-07, Vol.31 (30), p.305803-305803

2019

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Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Annual review of physical chemistry, 2022-04, Vol.73, p.117

Maitra, Neepa T

2022

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Probing bias and power dependency of high-performance broadband Mg/ZnSnP2/Sn back-to-back Schottky junction photodetectors

Solar energy materials and solar cells, 2020-05, Vol.208, p.110386, Article 110386

2020

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Laser-induced electron localization in H2+: mixed quantum-classical dynamics based on the exact time-dependent potential energy surface

Physical chemistry chemical physics : PCCP, 2015-11, Vol.17 (43), p.29271-2928

2015

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Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO 5 revealed by first-principle study

Scientific reports, 2018-12, Vol.8 (1), p.2404

2018

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Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

New journal of physics, 2023-10, Vol.25 (10), p.103002

2023

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Undoing static correlation: long-range charge transfer in time-dependent density-functional theory

The Journal of chemical physics, 2005-06, Vol.122 (23), p.234104-234104

Maitra, Neepa T

2005

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Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study

Scientific reports, 2018-02, Vol.8 (1), p.1-9, Article 2404

2018

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Fast-response symmetric coplanar Ni/AlGaInP/Ni visible photodetector

Sensors and actuators. A. Physical., 2020-04, Vol.305, p.111933, Article 111933

2020

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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, 2013-08, Vol.139 (8), p.087102-087102

2013

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Perspective: Fundamental aspects of time-dependent density functional theory

First principles prediction of novel quantum topological insulator state in two-dimensional XMg2Bi2 (X=Eu/Yb)

Orbital order and electron itinerancy in CoV2O4 and Mn0.5Co0.5V2O4 from first principles

Exact factorization of the time-dependent electron-nuclear wave function

Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction

Exact Factorization Adventures: A Promising Approach for Non-Bound States

Time-resolved spectroscopy in time-dependent density functional theory: an exact condition

Charge transfer in time-dependent density functional theory

Universal dynamical steps in the exact time-dependent exchange-correlation potential

Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

The exact forces on classical nuclei in non-adiabatic charge transfer

Double excitations within time-dependent density functional theory linear response

Emergence of weak pyrochlore phase and signature of field induced spin ice ground state in Dy2−xLaxZr2O7; x = 0, 0.15, 0.3

The effect of antisite disorder on magnetic and exchange bias properties of Gd-substituted Y2CoMnO6 double perovskite

Electron scattering in time-dependent density functional theory

Magnetocaloric effects from an interplay of magnetic sublattices in Nd2NiMnO6

Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Probing bias and power dependency of high-performance broadband Mg/ZnSnP2/Sn back-to-back Schottky junction photodetectors

Laser-induced electron localization in H2+: mixed quantum-classical dynamics based on the exact time-dependent potential energy surface

Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO 5 revealed by first-principle study

Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

Undoing static correlation: long-range charge transfer in time-dependent density-functional theory

Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study

Fast-response symmetric coplanar Ni/AlGaInP/Ni visible photodetector

Response to "Comment on 'Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction"' [J. Chem. Phys. 139, 087101 (2013)]

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