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. After outlining parallelisms between a neutral superfluid and a charged superconductor, Hohenberg-Kohn-Sham-type theorems are proved for gauge-invariant densities and a set of Bogolubov ...
CHIOFALO, MARIA LUISA, Tosi MP
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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. Simple examples, standard in quantum mechanics, lead however to non-analyticities.
Maitra, N.T. +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 formalism.
Tommaso Giovannini +2 more
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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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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. We obtain some new results concerning the invertability of response functions.
Robert Van Leeuwen, Leeuwen, R.van
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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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Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations [PDF]
, 2022 We present a new implementation for computing spin-orbit couplings (SOCs) within time-dependent density-functional theory (TD-DFT) framework in the stan- dard spin-conserving formulation as well in the spin-flip variant (SF-TD-DFT). This approach employs
Anna , Krylov +2 more
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New developments in fission studies within the time-dependent density functional theory framework [PDF]
EPJ Web of Conferences, 2023 We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital angular momentum and
Bulgac Aurel
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Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory [PDF]
, 2023 Time-dependent density functional theory (TD-DFT) is the most widely-used electronic structure method for excited states, due to a favorable combination of low cost and (in many contexts) semi-quantitative accuracy.
John, Herbert
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