Search for dissertations about: "tddft"

Showing result 1 - 5 of 12 swedish dissertations containing the word tddft.

2. 1. Analytical and Numerical Developments in Strongly Correlated Systems: Perspectives from TDDFT and Green's Functions

   Author : Daniel Karlsson; Matematisk fysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Many-Body Perturbation Theory; Hubbard model; TDDFT; Green s function; DFT; Quantum Transport; Disorder; Fysicumarkivet A:2014:Karlsson;

   Abstract : This thesis investigates different methods for treating strongly correlated systems, and discusses their respective strengths and weaknesses. Many of the results presented in this thesis come from comparing the different methods and approximations to exact results. READ MORE

4. 2. New Cu-I cluster compounds with luminescent properties

   Author : Ehsan Jalilian; Sven Lidin; Torbjörn Gustafsson; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Copper I iodide; structure determination; luminescence; TDDFT; Materials chemistry; Materialkemi; Materials Chemistry; materialkemi;

   Abstract : The aim of this thesis has been to investigate how the synthesis route, choice of solvent and counter-ions effects the crystallization of Cu(I)I systems, and to investigate the correlation between the structure and luminescence properties of the systems. In order to do so a series of compounds based on an anion containing Cu(I)I, stabilized by organic cations have been produced. READ MORE

5. 3. A theoretical perspective on photoinduced reactions - based on quantum chemical models and non-adiabatic molecular dynamics

   Author : Sambit Das; Michael Odelius; Mårten Ahlquist; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Non-adiabatic dynamics; Molecular dynamics; Surface hopping; TDDFT; X-ray absorption spectroscopy; kemisk fysik; Chemical Physics;

   Abstract : The broad range of applications for photochemical reactions is the result of light-matter interaction at the electronic level. The diverse application of photochemistry in various fields, including photovoltaic materials, molecular switches, and biological systems are due to electronic and structural transformations induced by photoexcitation as well as molecular alteration due to electron and charge transfer. READ MORE

6. 4. Theoretical Developments for the Real-Time Description and Control of Nanoscale Systems

   Author : Miroslav Hopjan; Matematisk fysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Green’s Function; DFT; TDDFT; Hubbard Model; Many-Body Perturbation Theory; Strongly Correlated Systems; Quantum Transport; Disorder; Ehrenfest Dynamics; Electronic Friction; Exact Diagonalization; Periodic Anderson Model; Fysicumarkivet A:2018:Hopjan;

   Abstract : In this thesis we focus on improvements of the description of the electron-electron correlation effects in nonequilibrium nanosystems. We mainly focus on developments of two nonequilibrium methods, namely the formalism of Nonequilibrium Green’s Function and Time Dependent Density Functional Theory and we explore the possibility to improve existing approximations in these theories. READ MORE

7. 5. Ionic and electronic transport in electrochemical and polymer based systems

   Author : Anton Volkov; Igor Zozoulenko; Magnus Berggren; Xavier Crispin; Yury Gogotsi; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Modeling; Charge transport; Charge carriers Electrochemical systems; Polymer; PEDOT:PSS; Supercapacitance; Cyclic voltammetry; double layers; Nernst-Planck-Poisson; DFT; TDDFT; Ion Bipolar Junction Transistor; ETE-S;

   Abstract : Electrochemical systems, which rely on coupled phenomena of the chemical change and electricity, have been utilized for development an interface between biological systems and conventional electronics.  The development and detailed understanding of the operation mechanism of such interfaces have a great importance to many fields within life science and conventional electronics. READ MORE