Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 14 of 14 for “"Time-Dependent Density Functional Theory (TDDFT)"”.
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The Electronic Excited States of Green Fluorescent Protein Chromophore Models
… complete active space SCF (CASSCF) methods, 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 …
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Tuning the photophysical properties of amidophosphine complexes of copper
… properties is reported. Luminescence lifetimes up to 150 [mu]s are observed in benzene solution at ambient temperature, which are comparable to the lifetimes of the longest-lived previously reported copper luminophores. These complexes also exhibit quantum yields up to 0 = 0.70 at 298 K. …
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Real time density functional simulations of quantum scale conductance
… by subjecting a molecular junction to a time dependent potential and propagating the electronic state in real time 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 …
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Development of non-born-Oppenheimer methods for ground and excited state molecular properties
… states, the linear response multicomponent 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 …
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Computational study on controlling the optical properties of solar thermal fuels
… thermal fuel material that exhibits high energy density, high energy conversion efficiency, long energy storage lifetime, and can be produced at low cost. A recent proposal is a nanotemplate-photoisomer hybrid system, e.g. functionalized azobenzene, a well-known photoisomer molecule, attached to …
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Fission dynamics in a microscopic theory
… thesis is concerned with the application 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 …
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Quantum mechanical origin of the plasmonic properties of noble metal nanoparticles
… properties and plasmon is investigated. 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 …
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I. Kinetic Modeling of Surface Reactions II. Computational Design of Organic Semiconductors
… decay. Using molecular dynamics (MD) and the time-dependent density functional theory (TDDFT), we consider conformational variation as a means to sample the parameter space, and then we examine the potential of direct optimization to maximize the TADF rate. Second, we investigate the role of …
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High harmonic generation and attosecond dynamics in small organic molecules and biomolecules
… such interactions requires the solution of the time-dependent Schr\"{o}dinger equation, but this approach is only feasible for the smallest molecular systems. An alternative approach is to use time-dependent density functional theory (TDDFT). In this thesis we report on calculations of …
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Charge and excitation-energy transfer in time-dependent density functional theory
… is of practical relevance. In principle, density functional theory (DFT) 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 …
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A synthetic and computational approach to the design of new photoactive organometallic materials.
… of the techniques of matrix isolation and time-resolved infrared (TRIR) spectroscopy. The rapidly developing area of computational chemistry is then introduced. Specific emphasis is placed on the ab-intio and Density Functional Theory (DFT) levels of theory as well as the method of …
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Automated small molecule synthesis for accelerated discovery of photo- and electroactive organic materials
… materials discovery, enabling optimization of functional properties and determination of fundamental principles in molecular design. A key innovation is the closed-loop transfer (CLT) method, which integrates closed-loop workflows with physics-based feature selection and supervised learning to …
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TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA
… with the exchange-correlation potential functional given by meta-generalized gradient approximation(mGGA). Our theoretical results were compared to WIEN2K’s, and good agreement was obtained. As the application, we apply TDDFT plus mGGA to calculate optical spectra for bulk solids. The …
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Optical Response Of Finite And Extended Systems
… the optical response of infinite systems within time dependent density functional theory. The use of a linear combination of local orbitals and the explicit evolution of the system in time are the main characteristics of our method. It was implemented within SIESTA and is designed to treat large …