Results 1 to 10 of about 811,445 (252)
A new challenge for time-dependent density functional theory [PDF]
Chemical Physics Letters, 2006 Time-dependent density functional theory is thought to work well for the test cases of He and Be atoms. We perform a quantum defect analysis of the s, p, and d Rydberg states of Be with accurate ground state Kohn-Sham potentials.
Meta van Faassen, Kieron Burke
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Time-dependent density-functional theory. [PDF]
Physical Chemistry Chemical Physics, 2009 Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of timedependent quantum mechanics, where the fundamental variable is no longer the many-body wave-function but the density.
Á. Rubio, M. Marques
semanticscholar +5 more sources
Non-adiabatic approximations in time-dependent density functional theory: progress and prospects [PDF]
npj Computational Materials, 2023 Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics.
Lionel Lacombe, Neepa T. Maitra
doaj +2 more sources
Progress in Time-Dependent Density-Functional Theory [PDF]
Annual Review of Physical Chemistry, 2011 The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density ...
Casida M. +6 more
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Excitations in time-dependent density-functional theory [PDF]
Physical Review Letters, 2002 An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation.
E. K. U. Gross +8 more
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Time-Dependent Density-Functional Theory for Superfluids [PDF]
Europhysics Letters (EPL), 2000 A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions.
Chiofalo, M. L., Tosi, M. P.
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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. [PDF]
J Chem Phys, 2021 Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and co-workers [Flick et al., ACS Photonics 6, 2757-2778 (2019)], we propose an implementation that uses dimensionless amplitudes for ...
Yang J +7 more
europepmc +3 more sources
Time-dependent density functional theory.
Annual Review of Physical Chemistry, 2004 Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density.
M. A. L. Marques, E. K. U. Gross
semanticscholar +4 more sources
Time-dependent density functional theory on a lattice [PDF]
Physical Review B, 2012 A time-dependent density functional theory (TDDFT) for a quantum many-body system on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is $v$-representable if the initial ...
A. Rubio +5 more
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Computational complexity of time-dependent density functional theory [PDF]
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
doaj +6 more sources