dc.contributor.author | Ullrich, Carsten A. | eng |
dc.contributor.author | Tokatly, I. V. | eng |
dc.date.issued | 2006 | eng |
dc.description | URL:http://link.aps.org/doi/10.1103/PhysRevB.73.235102
DOI:10.1103/PhysRevB.73.235102 | eng |
dc.description.abstract | Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r′,t′). The popular adiabatic local-density approximation (ALDA) for Vxc(r,t) uses only densities at the same space-time point (r,t). To go beyond the ALDA, two local approximations have been proposed based on quantum hydrodynamics and elasticity theory: (a) using the current as the basic variable (C-TDDFT) [G. Vignale, C. A. Ullrich, and S. Conti, Phys. Rev. Lett. 79, 4847 (1997)], (b) working in a comoving Lagrangian reference frame (L-TDDFT) [I. V. Tokatly, Phys. Rev. B 71, 165105 (2005)]. In this paper we illustrate, compare, and analyze both nonadiabatic theories for simple time-dependent model densities in the linear and nonlinear regime, for a broad range of time and frequency scales. C- and L-TDDFT are identical in certain limits, but, in general, exhibit qualitative and quantitative differences in their respective treatment of elastic and dissipative electron dynamics. In situations where the electronic density rapidly undergoes large deformations, it is found that nonadiabatic effects can become significant, causing the ALDA to break down. | eng |
dc.description.sponsorship | C. A. U. acknowledges support from NSF Grant No. DMR-0553485 and from the Research Corporation. | eng |
dc.identifier.citation | Phys. Rev. B 73, 235102 (2006) | eng |
dc.identifier.issn | 1098-0121 | eng |
dc.identifier.uri | http://hdl.handle.net/10355/7607 | eng |
dc.language | English | eng |
dc.publisher | American Physical Society | eng |
dc.relation.ispartofcollection | University of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publications | eng |
dc.subject | theories and models of many-electron systems | eng |
dc.subject | local density approximation | eng |
dc.subject | gradient and other corrections | eng |
dc.subject | exchange, correlation, dielectric and magnetic response functions | eng |
dc.subject.lcsh | Density functionals | eng |
dc.subject.lcsh | Electrons | eng |
dc.subject.lcsh | Many-body problems | eng |
dc.subject.lcsh | Density | eng |
dc.subject.lcsh | Approximation theory | eng |
dc.subject.lcsh | Conjugate gradient methods | eng |
dc.subject.lcsh | Plasmons (Physics) | eng |
dc.title | Nonadiabatic electron dynamics in time-dependent density-functional theory | eng |
dc.type | Article | eng |