Results 51 to 60 of about 827,605 (367)
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
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Time-dependent density functional theory for open spin chains [PDF]
, 2011 The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different two-qubit ...
de Falco, Diego, Tamascelli, Dario
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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 +3 more
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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 +5 more
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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 +3 more
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Time-dependent current density functional theory via time-dependent deformation functional theory: A constrained search formulation in the time domain [PDF]
, 2009 The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT).
Tokatly, I. V.
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Adiabatic approximation in time-dependent reduced-density-matrix functional theory [PDF]
, 2010 With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix).
Pankratov, Oleg, Requist, Ryan
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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
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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 +2 more
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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 +9 more
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