Results 51 to 60 of about 811,445 (252)

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

Beilstein Journal of Nanotechnology, 2017
Recent experimental evidence for and the theoretical confirmation of tunable edge plasmons and surface plasmons in graphene nanoribbons have opened up new opportunities to scrutinize the main geometric and conformation factors, which can be used to ...
Cristian Vacacela Gomez, Michele Pisarra, Mario Gravina, Antonello Sindona   +3 more
doaj   +1 more source

Time-dependent density-functional theory for ultrafast interband excitations [PDF]

, 2007
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures.
C. A. Ullrich, E. K. U. Gross, H. Haug, L. P. Kadanoff, L. V. Keldysh, L. V. Keldysh, V. Turkowski, W. Schäfer   +7 more
core   +2 more sources

Autoionizing resonances in time-dependent density functional theory [PDF]

Physical Chemistry Chemical Physics, 2009
Autoionizing resonances that arise from the interaction of a bound single-excitation with the continuum can be accurately captured with the presently used approximations in time-dependent density functional theory (TDDFT), but those arising from a bound double excitation cannot.
August J. Krueger, Neepa T. Maitra
openaire   +4 more sources

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

CHIMIA, 2013
The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed.
Basile F. E. Curchod, Thomas J. Penfold, Ursula Rothlisberger, Ivano Tavernelli   +3 more
doaj   +1 more source

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Journal of Computational Chemistry, 2020
In this paper we present the implementation and benchmarking of a Time Dependent Density Functional Theory approach in conjunction with Double Hybrid (DH) functionals. We focused on the analysis of their performance for through space charge‐transfer (CT)
A. Ottochian, C. Morgillo, I. Ciofini, M. Frisch, G. Scalmani, C. Adamo   +5 more
semanticscholar   +1 more source

Continuum states from time-dependent density functional theory

, 2005
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron.
Adam Wasserman, Bransden B. H., Burke K., Kieron Burke, Koch W., Maitra N. T., Neepa T. Maitra   +6 more
core   +1 more source

Time-dependent density-matrix functional theory for biexcitonic phenomena [PDF]

, 2010
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the normal orbital ...
Carsten A. Ullrich, G. Kresse, H. Haug, L. P. Kadanoff, L. V. Keldysh, L. V. Keldysh, Michael N. Leuenberger, O. V. Gogolin, Talat S. Rahman, Volodymyr Turkowski, W. Schäfer   +10 more
core   +3 more sources

Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3’Z)-3,3’-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives

Molecules, 2019
The design and synthesis of functionalized isoindigo compounds by reaction of isoindigo with (S)-glycidyl tosylate, epibromohydrin, 2-(bromomethyl)-1-(arylsulfonyl)aziridine, and 2-(bromomethyl)-1-(alkylsulfonyl)aziridine in the presence of MeONa proceed
Gholamhossein Khalili, Patrick M. McCosker, Timothy Clark, Paul A. Keller   +3 more
doaj   +1 more source

Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

npj Computational Materials, 2023
We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn–Sham time-dependent density functional theory (TDDFT) within the Tamm–Dancoff approximation. Our algorithm on massively parallel computing systems using multiple
Inkoo Kim, Daun Jeong, Won-Joon Son, Hyung-Jin Kim, Young Min Rhee, Yongsik Jung, Hyeonho Choi, Jinkyu Yim, Inkook Jang, Dae Sin Kim   +9 more
doaj   +1 more source

Spin dynamics from time-dependent spin density-functional theory [PDF]

, 2001
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry curvature ...
Qian, Zhixin, Vignale, Giovanni
core   +2 more sources