Time-dependent density functional theory

found: Work cat.: Kasper, R.M. Incorporating relativistic effects in the calculation of core and valence excitations in metal complexes and molecular clusters, 2020:abstr. (In the first half, developments using the real-time approach of TDDFT with the X2C method are recounted ... The second half details developments using the frequency-based approach of TDDFT) pp. 5-6 (an alternative approach to treat the missing correlation energy is through the use of density functional theory (DFT); In order to simulate spectroscopy, not only the ground state wave function must be calculated, but also the relevant excited states and the transition matrix elements that connect them.This requires time-dependent quantum mechanics) p. 8 (time-dependent density functional theory) (OCoLC)1244818042

found: Journal of chemical physics, v. 123, 062206 (2005):p. 1 (article title: Time-dependent density functional theory: past, present, and future; Time-dependent density functional theory (TDDFT) is used in quantum chemistry for extracting electronic excited state energies; Time-dependent density functional theory (TDDFT) is a the method of choice to calculate ground-state properties of large molecules, because it replaces the interacting many-electron problem with an effective single-particle problem that can be solved much faster in time-dependent problems)

found: Time-dependent density functional theory, ©2006:p. v (time-dependent density functional theory (TDDFT); TDDFT is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but employing similar techniques. It is far more than just applying ground-state DFT to time-dependent problems, as it involves its own exact theorems and new and different density functionals) (OCoLC)75958979

found: Fundamentals of time-dependent density functional theory, ©2012:p. v (time-dependent density functional theory (TDDFT)) pp. vi-vii (Time-dependent density-functional theory is a rigorous reformulation of the non-relativistic time-dependent quantum mechanics of many-body systems that places the time-dependent one-body density of a many-body interacting system at center stage. It is an extension of ground-state density functional theory, to which it is similar in philosophy, but its formulation and functionals are very different, and contain different physics. Today, the use of TDDFT is increasing in all areas where interactions are important but the direct solution of the Schrödinger equation is too demanding) (OCoLC)778886252

found: Ullrich, C.A. Time-dependent density-functional theory, 2012:p. v (Density-functional theory (DFT) is an enormously appealing method for determining the microscopic properties of matter; While DFT has been extremely successful for structural properties, there are many important issues which extend beyond its reach. Most notably, time-dependent processes and excited-state properties of electronic systems either are not included at all or are not easily accessible. This has motivated the development of time-dependent density-functional theory (TDDFT)) (OCoLC)751833811

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