Quantum mechanics has played a big role in the development of our understanding of the smallest things in the universe. It has provided descriptions for phenomena like single electrons or single photons, which are single particles of light. One of the most mysterious properties of quantum systems is the ability to behave as a particle or a wave. In 1978, J. A. Wheeler devised an experiment to investigate if a quantum system knows in advance if it should propagate as a wave or as a particle through an experiment, by changing the experiment after the quantum system has entered the experimental set-up.  Here an optical all-in fiber platform for a Wheeler's delayed choice experiment is modeled, constructed and tested using commercially available fiber optic components. This is in contrast to previous delayed choice experiments, which have used free-space components in some parts of their experimental set-up. The optical set-up was modeled and simulated using a quantum formalism, with future work in mind if the platform is used to perform a quantum delayed-choice experiment. The platform used a Sagnac interferometer as the second beamsplitter in a Mach-Zehnder interferometer, to perform the choice of measuring either particle or wave properties. Using a fiber platform, the length of the platform can easily be extended with more fiber to accommodate a large separation between the beamsplitter in the beginning of the set-up, and the Sagnac interferometer at the end of the set-up. The result was a stable platform to measure particle behavior of light with good performance, and the ability to switch between these measurements on the fly. The system was tested with classical light, but the light source can be changed from a laser, to for example an attenuated laser, to enter the quantum domain for performing a quantum delayed-choice experiment using the platform. / Kvantmekaniken har inneburit stora genombrott i vår förståelse av de allra minsta tingen i universum. Kvantmekaniken har gett oss beskrivningar av fenomen som enstaka elektroners beteende eller enstaka ljuspartiklar, så kallade fotoner. En av de märkligaste egenskaperna som finns hos subatomära partiklar är förmågan att upptärda som en våg eller som en partikel, beroende på sammanhanget. År 1978 beskrev J. A. Wheeler ett experiment för att undersöka om en kvantmekanisk partikel, till exempel en foton, vet i förväg om den skall färdas som en partikel eller som en våg genom en experimentuppställning. Undersökningen av detta görs genom att ändra experimentuppställningen samtidigt som den kvantmekaniska partikeln färdas genom uppställningen.  En fiberoptisk plattform för Wheelers experiment med sent val modelleras, byggs med kommersiella fiberoptiska komponenter och testas i denna uppsats. Detta skiljer sig från tidigare experiment som har använt frirymds optik i någon del av experimentuppställningen. Den optiska kretsen modelleras med kvantmekanikens formalism, detta för att underlätta för framtida experiment som använder plattformen för att genomföra den kvantmekaniska varianten av Wheelers experiment med sent val.  Plattformen består av en Sagnac interferometer som ersätter den andra stråldelaren i en Mach-Zehnder interferometer, och därmed ger funktionen att kunna byta mellan mätning av partikelegenskaper och mätning av vågegenskaper. Den fiberoptiska plattformen är enkel att förlänga för att skapa ett långt avstånd mellan den första stråldelaren och Sagnac interferometern. Resultatet var en stabil plattform med god förmåga att mäta partikelegenskaper respektive vågegenskaper hos ljus och byta mellan dessa mätlägen under experimentets gång. Systemet testades med klassikt laserljus men denna ljuskälla kan enkelt bytas ut mot en dämpad laser för att komma ned på ljusnivåer med enstaka fotoner, och därmed kunna genomföra den kvantmekaniska varianten av Wheelers experiment med sent val.

When graphene is subjected to magnetic fields, it can be used as an optical device with light in the terahertz region. The functionality of the graphene depends on which magnetic field profile is influencing it. In this project, magnet configurations producing uniform and quadratic magnetic field profiles were studied. A script was written that allowed the user to place dipoles and ring magnets in the proximity of a graphene disc. The script would then determine the necessary dimensions of the permanent magnets used to produce the target magnetic field. The resulting magnetic configurations have been shown to produce a magnetic field within ±1% of the target profile, on the specified domain. However, further studies are required to establish if the acquired configurations proves reasonable in practise, and if so, how well the corresponding optical devices will perform.

Low dimensional semiconductor structures are modeled using techniques from the field of many-body atomic physics. B-splines are used to create a one-particle basis, used to solve the more complex many-body problems. Details on methods such as the Configuration Interaction (CI), Many-Body Perturbation Theory (MBPT) and Coupled Cluster (CC) are discussed. Results from the CC singles and doubles method are compared to other high-precision methods for the circular harmonic oscillator quantum dot. The results show a good agreement for the energy of many-body states of up to 12 electrons. Properties of elliptical quantum dots, circular quantum dots, quantum rings and concentric quantum rings are all reviewed. The effects of tilted external magnetic fields applied to the elliptical dot are discussed, and the energy splitting between the lowest singlet and triplet states is explored for varying geometrical properties. Results are compared to experimental energy splittings for the same system containing 2 electrons.

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. An improved understanding of these photochemical events is dependent on the fundamental theoretical evaluation, to model and analyze the ultrafast processes. The studies discussed in this thesis explore such theoretical implementation in two different frontiers. In the first study, dynamic simulations are performed to model the light-induced bond dissociation of phenyl azide. The surface hopping formalism, implemented under the semiclassical molecular dynamics approach helped in tracing the time evolution of the electronic and structural levels, involved in the photodissociation. In the second study, the time-dependent density functional theory has been applied to generate XA spectra of imidazole solutions. The theoretical assessments support experimental measurements and provide more insight into the core excitations and structural influence on the absorption spectra. / Fotokemiska reaktioner styrs av växelverkan mellan ljus of materia på en elektronisk nivå. I olika fält finns det vitt skilda tillämpningarna av fotokemi. Dessa inkluderar ljusinducerade processer i solceller, molekylära strömbrytare, och biologiska system. Reaktionerna beror av elektroniska och strukturella transformationer som induceras av fotoexcitationen, och kan ge upphov till energi- och laddningsöverföring. För att få utökad förståelse av fotokemiska reaktioner behövs grundläggande teoretiska studier där ultrasnabba processer modelleras och analyseras i jämförelse med experiment. Undersökningar som presenteras i denna avhandling använder sig att teoretiska modeller i två olika områden av fotokemi. I den första studien har vi genomfört dynamiska simuleringar för att modellera ljusinducerad dissociation av fenylazid. Vi have använt en semi-klassisk approximation med hopp mellan olika elektroniska tillstånd vilket gör det möjligt att följa utvecklingen i elektroniska och geometriska frihetsgrader under fotodissociationen. I den andra studien har tidsberoende täthetsfunktionalteori använts för att simulera röntgenabsorptionsspektrum för imidazol i lösning. Genom att utvärdera olika geometriska modeller med teoretiska beräkningar kan vi berika tolkningen av experimentella mätningar, och även få detaljerat insikt i innerskalsexcitationer och hur geometrin påverka röntgenspektrum.

Development of silicon based electronics have revolutionized our every day life during the last three decades. Nowadays Si based devices operate close to their theoretical limits that is becoming a bottleneck for further progress. In particular, for the growing field of high frequency and high power electronics, Si cannot offer the required properties. Development of materials capable of providing high current densities, carrier mobilities and high breakdown fields is crucial for a progress in state of the art electronics. Epitaxial graphene grown on semi-insulating silicon carbide substrates has a high potential to be integrated in the current planar device technologies. High electron mobilities and sheet carrier densities make graphene extremely attractive for high frequency analog applications. One of the remaining challenges is the interaction of epitaxial graphene with the substrate. Typically, much lower free charge carrier mobilities, compared to free standing graphene, and doping, due to charge transfer from the substrate, is reported. Thus, a good understanding of the intrinsic free charge carriers properties and the factors affecting them is very important for further development of epitaxial graphene. III-group nitrides have been extensively studied and already have proven their high efficiency as light sources for short wavelengths. High carrier mobilities and breakdown electric fields were demonstrated for III-group nitrides, making them attractive for high frequency and high power applications. Currently, In-rich InGaN alloys and AlGaN/GaN high electron mobility structures are of high interest for the research community due to open fundamental questions. Electrical characterization techniques, commonly used for the determination of free charge carrier properties, require good ohmic and Schottky contacts, which in certain cases can be difficult to achieve. Access to electrical properties of buried conductive channels in multilayered structures requires modification of samples and good knowledge of the electrical properties of all electrical contact within the structure. Moreover, the use of electrical contacts to electrically characterize two-dimensional electronic materials, such as graphene, can alter their intrinsic properties. Furthermore, the determination of effective mass parameters commonly employs cyclotron resonance and Shubnikov-de Haas oscillations measurements, which require long scattering times of free charge carriers, high magnetic fields and low temperatures. The optical Hall effect is an external magnetic field induced optical anisotropy in  conductive layers due to the motion of the free charge carriers under the influence of the Lorentz force, and is equivalent to the electrical Hall effect at optical frequencies. The optical Hall effect can be measured by generalized ellipsometry and provides a powerful method for the determination of free charge carrier properties in a non-destructive and contactless manner. In principle, a single optical Hall effect measurement can provide quantitative information about free charge carrier types, concentrations, mobilities and effective mass parameters at temperatures ranging from few kelvins to room temperature and above. Further, it was demonstrated that for transparent samples, a backside cavity can be employed to enhance the optical Hall effect. Measurement of the optical Hall effect by generalized ellipsometry is an indirect technique requiring subsequent data analysis. Parameterized optical models are fitted to match experimentally measured ellipsometric data by varying physically significant parameters. Analysis of the optical response of samples, containing free charge carriers, employing optical models based on the classical Drude model, which is augmented with an external magnetic field contribution, provide access to the free charge carrier properties. The main research results of the graduate studies presented in this licentiate thesis are summarized in the five scientific papers. Paper I. Description of the custom-built terahertz frequency-domain spectroscopic ellipsometer at Linköping University. The terahertz ellipsometer capabilities are demonstrated by an accurate determination of the isotropic and anisotropic refractive indices of silicon and m-plane sapphire, respectively. Further, terahertz optical Hall effect measurements of an AlGaN/GaN high electron mobility structures were employed to extract the two-dimensional electron gas sheet density, mobility and effective mass parameters. Last, in-situ optical Hall effect measurement on epitaxial graphene in a gas cell with controllable environment, were used to study the effects of environmental doping on the mobility and carrier concentration. Paper II. Presents terahertz cavity-enhanced optical Hall measurements of the monolayer and multilayer epitaxial graphene on semi-insulating 4H-SiC (0001) substrates. The data analysis revealed p-type doping for monolayer graphene with a carrier density in the low 1012 cm−2 range and a carrier mobility of 1550 cm2/V·s. For the multilayer epitaxial graphene, n-type doping with a carrier density in the low 1013 cm−2 range, a mobility of 470 cm2/V·s and an effective mass of (0.14 ± 0.03) m0 were extracted. The measurements demonstrate that cavity-enhanced optical Hall effect measurements can be applied to study electronic properties of two-dimensional materials. Paper III. Terahertz cavity-enhanced optical Hall effect measurements are employed to study anisotropic transport in as-grown monolayer, quasi free-standing monolayer and quasi free-standing bilayer epitaxial graphene on semi-insulating 4H-SiC (0001) substrates. The data analysis revealed a strong anisotropy in the carrier mobilities of the quasi freestanding bilayer graphene. The anisotropy is demonstrated to be induced by carriers scattering at the step edges of the SiC, by showing that the mobility is higher along the step than across them. The scattering mechanism is discussed based on the results of the optical Hall effect, low-energy electron microscopy, low-energy electron diffraction and Raman measurements. Paper IV. Mid-infrared spectroscopic ellipsometry and mid-infrared optical Hall effect measurements are employed to determine the electron effective mass in an In0.33Ga0.67N epitaxial layer. The data analysis reveals slightly anisotropic effective mass and carrier mobility parameters together with the optical phonon frequencies and broadenings. Paper V. Terahertz cavity-enhanced optical Hall measurements are employed to study the free charge carrier properties in a set of AlGaN/GaN high electron mobility structures with modified interfaces. The results show that the interface structure has a significant effect on the free charge carrier mobility and that the sample with a sharp interface between an AlGaN barrier and a GaN buffer layers exhibits a record mobility of 2332±73 cm2/V·s. The determined effective mass parameters showed an increase compared to the GaN value, that is attributed the the penetration of the electron wavefunction into the AlGaN barrier layer.

In a strongly correlated material the localized electrons, typically the electrons in the 3d-orbitals, become entangled with each other through the Coulomb interaction. However, these electrons also interact with more mobile (itinerant) electrons in the s- and p-orbitals. The latter process called screening as it effectively reduces the strength of the interaction between the 3d-electrons. A less studied and often neglected effect of the screening is that it also entangles the 3d-electrons with the itinerant electrons, which is equivalent to a leakage of quantum information from the 3delectrons to the environment. This process leads to decoherence since it causes the 3d-electrons to effectively lose some of their quantum mechanical properties. But what does this mean for our understanding of strongly correlated materials and can this decoherence effect be of such magnitude that neglecting it may qualitatively affect the calculated material properties? This is the question this report tries to answer, but for a minimal impurity model consisting of an atom and a few surrounding bath orbitals. / I korrelerade atomer kan lokaliserade elektroner, som elektroner i 3d orbitaler, bli kvantmekaniskt sammanflätade med varandra genom coulomb-växelverkan. Dessa elektroner kan även växelverka med mer mobila elektroner, som elektroner i s- och p-orbitaler. Denna process kallas för skärmning eftersom den effektivt sätt reducerar styrkan på repulsionen mellan elektronerna i 3d-orbitalerna. En mindre känd och ofta ignorerad effekt från skärmningen är att elektronerna i 3d-orbitalerna blir kvantmekaniskt sammanflätade med de mobila elektronerna på ett irreversibelt sätt. Detta är ekvivalent med att information om d-elektronernas position läcker ut till omgivningen. Denna informationsläcka kallas för dekoherens eftersom den ledertill att d-elektronerna förlorar en del av sina kvantmekaniska egenskaper. Frågan blir således vad dekoherens kan ha för betydelse för starkt korrelerade materials egenskaper. Kan denna effekt vara av sådan magnitud att det ger oss en helt felaktig bild om den negligeras? Detta är vad denna rapport syftar till att svara på.

The matching of a tournament could be a tedious task, especially if there are many teams takingpart. To combat this difficult task this thesis evaluates if, by creating a method, there is a wayto automate this matching. The method proposed is based on only two parameters, shortestdistance and whether the teams have faced each other already. By being based on shortestdistance the method could not only shorten the planning time but also shorten the distance thatthe participants have to travel.To test the proposed method and validate whether it would give a sufficiently good matching itis applied to an already played Bridge tournament. The tournament was played in 2019 andincluded 365 teams and 7 rounds. This tournament was matched manually based partly ondistance and whether the teams have faced each other. Teams were split into clusters andrandomly matched each other within those. Thus, the teams did not often play against the closestteam but never a team very far away. Results are given in the form of maps for each round anda table which compares the distances for both the methods.The method was applied successfully, and each round was, as excepted, a shorter distance thanthe original matching. Thus, proving that an automatic tournament matching can be done. Thereare some improvement and alteration that can be done in the future to find a matching that morelifelike.

In this project a qutrit tripod system is studied to implement quantum gates using non-Abelian geometric phases, allowing for holonomic quantum computation which in turn results in more robust computations. First, a general foundation of the theory is presented. This includes the relevant theory of matrices in Hilbert space, as well as theory of the quantum mechanics used in the report. The method is then described in depth, showing how the pulse area is fixed. Using properties of the Hamiltonian as well as the time-evolution operator of the tripod system the computational subspace can be derived. These findings are combined to show how the computational subspace evolves in time, resulting in the unitary matrix used to form quantum gates. Using educated guesses to find the necessary parameters or utilizing iterative methods to find the parameters are the two main approaches used for constructing the considered gates. Three of the suggested quantum gates are successfully implemented through educated guesses, namely X, T and Z using an angle parametrization of the phase and amplitude of the pulses. The last desired gate is the Hadamard-gate, but the implementation of said gate required numerical approximation. The reasons as to why this is the case, are later discussed.

Artificial photosynthesis is used to harvest solar energy and store it in the form of chemical bonds. The system of interest in this study does this by splitting water into hydrogen and oxygen gas through a plasmon assisted process, collective oscillations from free electron gas. This is a renewable way to store energy that could be used as an alternative to fossil based fuel. In this study, a small part of this photo catalytic system is studied, namely the interaction between plasmonically active silver nanoparticles (Ag NPs) transferring photo-excited electrons via a linker molecule, 4-aminobenzoic acid (pABA). The pABA linker molecule transfers charge from the Ag surface to a semiconductor and a catalyst performing the water splitting. The pABA can bind in different ways onto the Ag-surface and the aim of this study is to examine which bond is strongest and which best enables charge transfer. To this purpose three systems where simulated quantum mechanically using a supercomputer. The total free energy of the systems was computed and compared. Out of the three studied binding sites, the hollow-site bond (pABA binding to three silver atoms) was found to have the lowest energy, meaningit's the strongest of the possible bonds. Additionally it was found that the band gap (the energy needed to transfer charge) for the pABA decreased when bound to the Ag-surface. The hollow-site bound pABA also had the smallest band gap, meaning it requires the least energy to transfer a charge and should therefore be the best bond fitted for the photo catalytic system. / Artificiell fotosyntes används för att absorbera solenergi och förvara den i formen av kemiska bindningar. Systemet som används i denna studie gör detta genom att splittra vatten till vätgas och syrgas genom en plasmon assisterad process. Detta är ett förnyelsebart sätt att förvara energi och kan användas som ett alternativ till fossila bränslen. I denna studie studeras en liten del utav detta fotokatalytiska system nämligen interaktionen där plasmonaktiva silvernanopartiklar (Ag NPs) överför foto-exciterade elektroner genom molekyllänken 4-aminobensoesyra (pABA). Molekyllänken pABA överför laddning från silverytan till en halvledare och en katalys som utför splittringen av vattnet. pABA kan binda på olika sätt tillen silveryta och denna studie syftar till att undersöka vilken utav bindningarna som är starkast och vilken som effektivast överför laddning. För att göra detta simulerades tre system kvantmekaniskt med hjälp av en superdator, ett system för varje sorts bindning. Den totala fria energin av systemen beräknades och jämfördes. Av de tre undersökta bindningarna hadehollow-site bindningen (pABA som binder till tre silveratomer) längst energi, vilket betyder att det är den starkaste av bindningarna. Utöver detta så visade det sig att bandgapet (energin som krävs för att överföra laddning) minskade för pABA när den var bunden till Ag-ytan. Hollow-site bundet pABA hade även minst bandgap, vilket betyder att den kräver minst energi för att överföra laddning och är därmed den mest effektiva bindningen för det fotokatalytiska systemet.

In order to understand the behaviour and function of proteins, their three dimensional structure needs to be known. Determination of macro-molecules’ structures is done using X-ray diffraction or electron microscopy, where the resulting diffraction pattern is used for molecular reconstruction. These methods are however limited by radiation damage.The aim of this work is to study radiation damage of peptides in proteins using computer simulations. Increased understanding of the atomic and molecular dynamics can contribute to an improvement of the method ofimaging biological molecules. To be able to describe the processes that take place as accurately as possible, the problem must treated quantum mechanically.Thus, the simulations are performed with molecular dynamics based on first principles. In order to capture the dynamics of the excited states of the molecule when exposed to X-rays, time-dependent density functional theory with delta self-consistent field is used. These simulations are compared to ground state simulations. The results of the thesis conclude that the excited and ground state simulations result in differences in the dynamics, which are most pronounced for lager molecules.