Global ETD Search
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Showing 1 to 20 of 35 for “"TDDFT"”.
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Tddft Derivative Couplings And Other Topics In Quantum Chemistry
Photochemical reactions, which involve both the ground and excited electronic states of a molecule, can promote processes otherwise inaccessible by normal reactions. In general, photochemical reactions may be classified as adiabatic or nonadiabatic depending on whether the reaction takes place on …
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TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA
… was obtained. As the application, we apply TDDFT plus mGGA to calculate optical spectra for bulk solids. The result shows good agreement with experimental data. III-V ternary alloys AxB1−xC are promising materials for optoelectronic, high-speed electronic and microwave applications, such as …
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Excited State Dynamics of Trans-Cis Photoisomerization in Photoactive Yellow Protein Chromophores
… time-dependent density functional theory (PS-TDDFT) is presented, which alleviates the O(N4) scaling problem in two-electron integral calculations. For the test cases in this work, PS-TDDFT is up to 10 times faster than the conventional TDDFT with hybrid functionals without sacrificing …
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Charge and excitation-energy transfer in time-dependent density functional theory
… and time-dependent density functional theory (TDDFT) appear as natural choices to study the relevant sizable molecules on a first-principles scale at bearable computational cost. However, the application of standard local and semilocal density functional approximations suffers from well-known …
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Development of non-born-Oppenheimer methods for ground and excited state molecular properties
… time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. The results for nuclear vibrational excitations of interest corresponding to single or multiple protons calculated with NEO-TDDFT are accurate when the method is used in conjunction with …
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Correlated electron dynamics and memory in time-dependent density functional theory
… hier die zeitabhängige Dichtefunktionaltheorie (TDDFT), die sowohl die Berücksichtigung von Korrelationseffekten als auch einen nichtperturbativen Zugang bei starken Feldern erlaubt. Bei der TDDFT handelt es sich um eine exakte Umformulierung der TDSE, bei der das Problem vieler wechselwirkender …
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Fission dynamics in a microscopic theory
… of the time-dependent density functional theory (TDDFT) to investigate the fission dynamics of atomic nucleus, which is still one of the most complicated problem in nuclear physics and a full microscopic interpretation is still missing. The establishment of the time-dependent superfluid local …
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Nonadiabatic Dynamics of Cis-Trans Photoisomerization --- a First Principles Study
… of time dependent density function theory (TDDFT) to the study of photochemistry is analyzed. TDDFT is found to behave pathologically and alternative approaches are considered. A method to optimize conical intersection points with the accurate multi-state complete active space self …
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Computational investigation on polycyclic aromatic hydrocarbons in the molecular and solid phases
… functional theory(DFT)and time- dependent DFT(TDDFT)to quantify the effects of morphology and chemical modifications ondifferent physical observables, namely electron affinity,ionization energy,quasi-particleenergy gap,optical absorption,excitonbindingenergy, and molecular reorganization …
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Theoretical studies on the properties and dynamics of electronic excited states
… made evident by the failure of linear response TDDFT in predicting energies of charge-transfer excited states with semi-local functionals. Condensed phase dynamics of excited states are even more intractable on account of the computational cost scaling exponentially with the number of condensed …
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The Electronic Excited States of Green Fluorescent Protein Chromophore Models
… time dependent density functional theory (TDDFT), equation-of motion coupled cluster (EOM-CCSD) and multireference perturbation theory (MRPT). Amongst the low-lying states we identify the optically bright pipi* state of the molecules and examine its properties. We demonstrate that the state …
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Tuning the photophysical properties of amidophosphine complexes of copper
… of time-dependent density functional theory (TDDFT) calculations indicate emission from a triplet state in all cases. The calculations also successfully correlate the energy of the transition from this triplet state to the energy of the observed emission. Such luminescence from a first-row …
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Quantum mechanical origin of the plasmonic properties of noble metal nanoparticles
… Time-dependent density functional theory (TDDFT) calculations are performed to study the absorption spectrum of cluster-size silver and gold nanorods. The absorption spectrum of these silver nanorods exhibits high-intensity longitudinal and transverse modes (along the long and short axis of …
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Automated small molecule synthesis for accelerated discovery of photo- and electroactive organic materials
… way, time-dependent density functional theory (TDDFT) -guided method was used to design new viologen pairs to overcome limitations in using single viologen molecules for broadband visible absorption. A curated library of 950 viologens from 17 bipyridine cores and 41 pendant groups—selected via …
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Computational investigations of the electronic structure of molecular actinide compounds
… 2- is calculated using time dependent DFT. TDDFT has proved adequate for the uranium analogues of these systems and this extends previous work on f0 systems to f1 systems. The results show that TDDFT is in poor agreement with both experimental results and multireference calculations for …
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High harmonic generation and attosecond dynamics in small organic molecules and biomolecules
… to use time-dependent density functional theory (TDDFT). In this thesis we report on calculations of ionization and high harmonic generation (HHG) in a number of small molecules, using the EDAMAME code, which combines a TDDFT description of electronic dynamics with a classical treatment of ionic …
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Modeling Dark- and Light-Induced Crystal Structures and Single-Crystal Optical Absorption Spectra of Ruthenium-Based Complexes that Undergo SO2-Linkage Photoisomerization
… fragment models, and time-dependent DFT (TDDFT), to calculate their structural and optical properties, which are compared with experimental data. Both the periodic and molecular fragment models simulate these complexes effectively, with small deviations in key bond lengths, successfully …
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DENSITY FUNCTIONAL THEORY STUDIES OF PHOTOINDUCED ELECTRON EXCITATION AND TRANSFER OF ORGANIC DYES FOR PHOTODYNAMIC THERAPY, SOLAR CELLS, AND FLUORESCENCE SENSOR APPLICATIONS
… functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to understand the photophysical processes in the porphyrin-perylene bisimide (HTPP-PDI) dyad that exhibited long-lived triplet states. The DFT results show that breaking the rigidity of PDI in HTPP-PDI was …
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Weak interactions and excited states from Coulomb-attenuated DFT
… Also discussed is the time-dependent DFT (TDDFT) approach to the determination of excitation energies, its failures and how such failures can be predicted and eliminated. The subsequent chapters consider the application of CAM-B3LYP to the description of weak interactions and excited …
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Real time density functional simulations of quantum scale conductance
… using time-dependent density functional theory (TDDFT). This is in contrast with the more common steady-state nonequilibrium Green's function (NEGF) method. We start by examining quantum scale conductance methods in both the steady state and real-time formulations followed by a review of …
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