Computational complexity of time-dependent density functional theory
New Journal of Physics, 2014 Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious
J D Whitfield +4 more
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Time-dependent density-functional theory for superfluids [PDF]
Europhysics Letters (EPL), 2001 A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions.
M. P. Tosi +3 more
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Density-potential mapping in time-dependent density-functional theory [PDF]
Physical Review A, 2010 The key questions of uniqueness and existence in time-dependent density-functional theory are usually formulated only for potentials and densities that are analytic in time.
K Burke +7 more
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Density-functional theory for time-dependent systems
Physical Review A, 1987 The time-dependent density-functional theory of Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] is reexamined on the basis of its limitations, and the criticisms raised by Xu and Rajagopal [Phys. Rev.
Dhara, Asish K. +3 more
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Time-Dependent Multilevel Density Functional Theory
Journal of Chemical Theory and ComputationWe present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT
Marco Scavino (9993130) +2 more
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KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY [PDF]
International Journal of Modern Physics B, 2001 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.
Robert Van Leeuwen, Leeuwen, R.van
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Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. [PDF]
J Chem Phys, 2022 Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the derivation and
Yang J +7 more
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General excitations in time-dependent density functional theory
The Journal of Chemical Physics, 2007 A general framework within time-dependent density functional theory is presented for the calculation of excitations to states of arbitrary multiplicity in molecular systems with a non-singlet ground state.
Rinkevicius, Zilvinas, +3 more
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Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. [PDF]
J Phys Chem LettIn this work, we investigate the capability of using real-time time-dependent density functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to simulate the intermolecular Coulombic decay (ICD) processes following the ...
Wang YS +4 more
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Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations
, 2019 We present a new class of nonadiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak features in the
Neepa T. Maitra (6333899) +1 more
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