Results 31 to 40 of about 112,364 (305)

Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory

Physical Review Research, 2020
In density functional–theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood.
Vidushi Sharma, Marivi Fernández-Serra
doaj   +1 more source

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

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

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

Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

Computation, 2017
In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases:
Volodymyr Turkowski, Naseem Ud Din, Talat S. Rahman   +2 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

Conserving approximations in time-dependent density functional theory [PDF]

Physical Review B, 2005
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid ...
von Barth, U, Dahlen, N, van Leeuwen, R, STEFANUCCI, GIANLUCA   +3 more
openaire   +4 more sources

Time-Dependent Multilevel Density Functional Theory

Journal of Chemical Theory and Computation
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini, Marco Scavino, Henrik Koch   +2 more
openaire   +4 more sources

Time-dependent density functional theory for quantum transport [PDF]

The Journal of Chemical Physics, 2010
Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles.
Mo, Y, Yan, Y, Tian, H, Koo, S, Zheng, X, Chen, G, Yam, C   +6 more
openaire   +6 more sources

Moving in the Dark: Enlightening the Spatial Population Ecology of European Cave Salamanders

Population Ecology, EarlyView.
We assessed individual interactions, movement ecology and activity patterns of a subterranean population of Speleomantes strinatii, applying spatial capture–recapture modeling to a photographic dataset of 104 individuals. ABSTRACT Space use and movement are fundamental aspects of organisms' ecology, mirroring individual fitness, behavior, and life ...
Giacomo Rosa, Andrea Costa, Sebastiano Salvidio   +2 more
wiley   +1 more source