4,192 research outputs found
Time-dependent density-functional theory for electronic excitations in materials: basics and perspectives
Time-dependent density-functional theory (TDDFT) is widely used to describe
electronic excitations in complex finite systems with large numbers of atoms,
such as biomolecules and nanocrystals. The first part of this paper will give a
simple and pedagogical explanation, using a two-level system, which shows how
the basic TDDFT formalism for excitation energies works. There is currently an
intense effort underway to develop TDDFT methodologies for the charge and spin
dynamics in extended systems, to calculate optical properties of bulk and
nanostructured materials, and to study transport through molecular junctions.
The second part of this paper highlights some challenges and recent advances of
TDDFT in these areas. Two examples are discussed: excitonic effects in
insulators and intersubband plasmon excitations in doped semiconductor quantum
wells.Comment: 15 pages, 2 figures, International Conference on Materials Discovery
and Databases: Materials Informatics and DF
Memory function formalism approach to electrical conductivity and optical response of dilute magnetic semiconductors
A combination of the memory function formalism and time-dependent
density-functional theory is applied to transport in dilute magnetic
semiconductors. The approach considers spin and charge disorder and
electron-electron interaction on an equal footing. Within the weak disorder
limit and using a simple parabolic approximation for the valence band we show
that Coulomb and exchange scattering contributions to the resistivity in GaMnAs
are of the same order of magnitude. The positional correlations of defects
result in a significant increase of Coulomb scattering, while the suppression
of localized spin fluctuations in the ferromagnetic phase contributes
substantially to the experimentally observed drop of resistivity below T_c. A
proper treatment of dynamical screening and collective excitations is essential
for an accurate description of infrared absorption.Comment: Proceedings of the 13th Brazilian Workshop on Semiconductors Physic
Intersubband spin-orbit coupling and spin splitting in symmetric quantum wells
In semiconductors with inversion asymmetry, spin-orbit coupling gives rise to
the well-known Dresselhaus and Rashba effects. If one considers quantum wells
with two or more conduction subbands, an additional, intersubband-induced
spin-orbit term appears whose strength is comparable to the Rashba coupling,
and which remains finite for symmetric structures. We show that the conduction
band spin splitting due to this intersubband spin-orbit coupling term is
negligible for typical III-V quantum wells
Response properties of III-V dilute magnetic semiconductors: interplay of disorder, dynamical electron-electron interactions and band-structure effects
A theory of the electronic response in spin and charge disordered media is
developed with the particular aim to describe III-V dilute magnetic
semiconductors like GaMnAs. The theory combines a detailed k.p description of
the valence band, in which the itinerant carriers are assumed to reside, with
first-principles calculations of disorder contributions using an
equation-of-motion approach for the current response function. A fully dynamic
treatment of electron-electron interaction is achieved by means of
time-dependent density functional theory. It is found that collective
excitations within the valence band significantly increase the carrier
relaxation rate by providing effective channels for momentum relaxation. This
modification of the relaxation rate, however, only has a minor impact on the
infrared optical conductivity in GaMnAs, which is mostly determined by the
details of the valence band structure and found to be in agreement with
experiment.Comment: 15 pages, 9 figure
Enhanced carrier scattering rates in dilute magnetic semiconductors with correlated impurities
In III-V dilute magnetic semiconductors (DMSs) such as GaMnAs,
the impurity positions tend to be correlated, which can drastically affect the
electronic transport properties of these materials. Within the memory function
formalism we have derived a general expression for the current relaxation
kernel in spin and charge disordered media and have calculated spin and charge
scattering rates in the weak-disorder limit. Using a simple model for magnetic
impurity clustering, we find a significant enhancement of the charge
scattering. The enhancement is sensitive to cluster parameters and may be
controllable through post-growth annealing.Comment: 4 pages, 3 figure
k-PathA: k-shortest Path Algorithm
One important aspect of computational systems biology
includes the identification and analysis of functional response
networks within large biochemical networks. These functional
response networks represent the response of a biological system
under a particular experimental condition which can be used to
pinpoint critical biological processes.
For this purpose, we have developed a novel algorithm to calculate
response networks as scored/weighted sub-graphs spanned by
k-shortest simple (loop free) paths. The k-shortest simple path
algorithm is based on a forward/backward chaining approach
synchronized between pairs of processors. The algorithm scales
linear with the number of processors used. The algorithm
implementation is using a Linux cluster platform, MPI lam
and mpiJava messaging as well as the Java language for the
application.
The algorithm is performed on a hybrid human network consisting
of 45,041 nodes and 438,567 interactions together with
gene expression information obtained from human cell-lines
infected by influenza virus. Its response networks show the early
innate immune response and virus triggered processes within
human epithelial cells. Especially under the imminent threat of
a pandemic caused by novel influenza strains, such as the current
H1N1 strain, these analyses are crucial for a comprehensive
understanding of molecular processes during early phases of
infection. Such a systems level understanding may aid in the
identification of therapeutic markers and in drug development
for diagnosis and finally prevention of a potentially dangerous
disease
Time-dependent density-functional theory for ultrafast interband excitations
We formulate a time-dependent density functional theory (TDDFT) in terms of
the density matrix to study ultrafast phenomena in semiconductor structures. A
system of equations for the density matrix components, which is equivalent to
the time-dependent Kohn-Sham equation, is derived. From this we obtain a TDDFT
version of the semiconductor Bloch equations, where the electronic many-body
effects are taken into account in principle exactly. As an example, we study
the optical response of a three-dimensional two-band insulator to an external
short-time pulsed laser field. We show that the optical absorption spectrum
acquires excitonic features when the exchange-correlation potential contains a
Coulomb singularity. A qualitative comparison of the TDDFT optical
absorption spectra with the corresponding results obtained within the
Hartree-Fock approximation is made
Non-adiabatic electron dynamics in time-dependent density-functional theory
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 basic variable (C-TDDFT) [G. Vignale, C. A. Ullrich, and S.
Conti, Phys. Rev. Lett. 79, 4878 (1997)], (b) working in a co-moving Lagrangian
reference frame (L-TDDFT) [I. V. Tokatly, Phys. Rev. B 71, 165105 (2005)]. This
paper illustrates, compares, and analyzes both non-adiabatic 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 non-adiabatic effects can become significant, causing the ALDA
to break down.Comment: 15 pages, 15 figure
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