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Dissertations / Theses on the topic 'Quantum and relativistic effects'

Author: Grafiati

Published: 7 June 2025

Last updated: 16 July 2025

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1

Varju, Katalin. "Quantum tests for non-inertial and general relativistic effects." Thesis, University of Kent, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.322831.

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2

Taylor, Simon. "Quantum Hall effect." Thesis, Uppsala universitet, Teoretisk fysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-255261.

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The main goal of this project was to write a review about different quantum Hall effects. This review focuses on the integer and relativistic quantum Hall effect in graphene. The quantum Hall effect is a newly discovered phenomena that was experimentally observed in 1980 and relativistic quantum Hall effect in graphene was observed in 2005. This project takes a theoretical approach to describe the quantum Hall effects and graphene itself. Experiments has shown that for very strong magnetic fields applied to 2D systems, the Hall resistance becomes quantized, RH=h/ne2 and only depends on the cha

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3

Hangele, Tim [Verfasser]. "Relativistic Energy-consistent Pseudopotentials for Superheavy Elements Including Quantum Electrodynamic Effects / Tim Hangele." München : Verlag Dr. Hut, 2013. http://d-nb.info/1045989177/34.

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4

Mondal, Ritwik. "Relativistic theory of laser-induced magnetization dynamics." Doctoral thesis, Uppsala universitet, Materialteori, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-315247.

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Ultrafast dynamical processes in magnetic systems have become the subject of intense research during the last two decades, initiated by the pioneering discovery of femtosecond laser-induced demagnetization in nickel. In this thesis, we develop theory for fast and ultrafast magnetization dynamics. In particular, we build relativistic theory to explain the magnetization dynamics observed at short timescales in pump-probe magneto-optical experiments and compute from first-principles the coherent laser-induced magnetization. In the developed relativistic theory, we start from the fundamental Dirac

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5

Teodoro, Tiago Quevedo. "Desenvolvimento de conjuntos polarizados de funções de base relativísticas Gaussianas e aplicações." Universidade de São Paulo, 2016. http://www.teses.usp.br/teses/disponiveis/75/75134/tde-08022017-142108/.

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Estudos pioneiros na década de 1970 com cálculos ab initio inauguraram o campo da química quântica relativística computacional. Desde então, também devido ao crescimento exponencial da capacidade computacional, a aplicação de Hamiltonianos relativísticos em cálculos de química teórica tem se tornado cada vez mais frequente. No entanto, o desenvolvimento de conjuntos de funções de base para estes cálculos não seguiu no mesmo ritmo. Após décadas, as melhores opções disponíveis ainda apresentam certas limitações técnicas, como sinais de prolapso variacional. Desta forma, o objetivo deste trabalho

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6

Volotka, Andrey V. "High-precision QED calculations of the hyperfine structure in hydrogen and transition rates in multicharged ions." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2006. http://nbn-resolving.de/urn:nbn:de:swb:14-1164063385430-72550.

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Studies of the hyperfine splitting in hydrogen are strongly motivated by the level of accuracy achieved in recent atomic physics experiments, which yield finally model-independent informations about nuclear structure parameters with utmost precision. Considering the current status of the determination of corrections to the hyperfine splitting of the ground state in hydrogen, this thesis provides further improved calculations by taking into account the most recent value for the proton charge radius. Comparing theoretical and experimental data of the hyperfine splitting in hydrogen the proton-si

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7

Filippin, Livio. "Relativistic study of electron correlation effects on polarizabilities, two-photon decay rates, and electronic isotope-shift factors in atoms and ions: ab initio and semi-empirical approaches." Doctoral thesis, Universite Libre de Bruxelles, 2017. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/261670.

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The first aim of this thesis is to perform relativistic calculation of atomic and ionic polarizabilities and two-photon decay rates. Hydrogenic systems are treated by the Lagrange-mesh method. The extension to alkali-like systems is realized by means of a semiempirical-core-potential approach combined with the Lagrange-mesh method. The studied systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock (DHF) calculation using the GRASP2K package. The valence electron is described by a Dirac-like Hamiltonian involving

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8

Hosler, Dominic. "Relativistic quantum communication." Thesis, University of Sheffield, 2013. http://etheses.whiterose.ac.uk/4082/.

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In this Ph.D. thesis, I investigate the communication abilities of non-inertial observers and the precision to which they can measure parametrized states. I introduce relativistic quantum field theory with field quantisation, and the definition and transformations of mode functions in Minkowski, Schwarzschild and Rindler spaces. I introduce information theory by discussing the nature of information, defining the entropic information measures, and highlighting the differences between classical and quantum information. I review the field of relativistic quantum information. We investigate the co

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9

Adlam, Emily Christine. "Relativistic quantum tasks." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/274930.

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Quantum mechanics, which describes the behaviour of matter and energy on very small scales, is one of the most successful theories in the history of science. Einstein's theory of special relativity, which describes the relationship between space and time, is likewise a highly successful and widely accepted theory. And yet there is a well-documented tension between the two theories, to the extent that it is still not clear that the two can ever be reconciled. This thesis is concerned with furthering the current understanding of the relationship between quantum mechanics and special relativity.

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10

Timson, D. R. E. "Locality in non-relativistic and relativistic quantum mechanics." Thesis, University of St Andrews, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378971.

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11

Palmer, Matthew. "Relativistic quantum information theory and quantum reference frames." Thesis, The University of Sydney, 2013. http://hdl.handle.net/2123/9891.

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This thesis is a compilation of research in relativistic quantum information theory, and research in quantum reference frames. The research in the former category provides a fundamental construction of quantum information theory of localised qubits in curved spacetimes. For example, this concerns quantum experiments on free-space photons and electrons in the vicinity of the Earth. From field theory a description of localised qubits that traverse classical trajectories in curved spacetimes is obtained, for photons and massive spin-1/2 fermions. The equations governing the evolution of the two-d

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12

Steele, Christopher Mark. "Relativistic spin networks." Thesis, University of Nottingham, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.275956.

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13

Tagliazucchi, Matteo. "Renormalization in non-relativistic quantum mechanics." Bachelor's thesis, Alma Mater Studiorum - Università di Bologna, 2020. http://amslaurea.unibo.it/21030/.

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A problem of non-relativistic quantum mechanics solved using regularization and renormalization techniques is presented in this thesis. After a general introduction of these techniques, they are applied to a problem in classical electromagnetism and to the bound state of a single quantum particle subjected to a two-dimensional delta-function potential, that is divergent if computed naively solving directly the Schroedinger equation or using the theory of propagators. The regularization techniques used are the cutoff regularization and the dimensional one and they both leads to the same outcome

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14

Yakaboylu, Enderalp. "Entanglement In The Relativistic Quantum Mechanics." Master's thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12611487/index.pdf.

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In this thesis, entanglement under fully relativistic settings are discussed. The thesis starts with a brief review of the relativistic quantum mechanics. In order to describe the effects of Lorentz transformations on the entangled states, quantum mechanics and special relativity are merged by construction of the unitary irreducible representations of Poincar&eacute<br>group on the infinite dimensional Hilbert space of state vectors. In this framework, the issue of finding the unitary irreducible representations of Poincar&eacute<br>group is reduced to that of the little group. Wigner rotation

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15

Lee, Antony Richard. "Localised systems in relativistic quantum information." Thesis, University of Nottingham, 2013. http://eprints.nottingham.ac.uk/13624/.

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This thesis collects my own and collaborative work I have been involved with finding localised systems in quantum field theory that are be useful for quantum information. It draws from many well established physical theories such as quantum field theory in curved spacetimes, quantum optics and Gaussian state quantum information. The results are split between three chapters. For the first results, we set-up the basic framework for working with quantum fields confined to cavities. By considering the real Klein-Gordon field, we describe how to model the non-uniform motion of a rigid cavity throug

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16

Phan, Trung Van. "Relativistic quantum field in theoretical physics." Thesis, Massachusetts Institute of Technology, 2015. http://hdl.handle.net/1721.1/100333.

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Thesis: S.B., Massachusetts Institute of Technology, Department of Physics, 2015.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 103-105).<br>Quantum field theory is the most well-developed tool in theoretical physics to study about the dynamics at microscopic scales, with particles and quantum behaviors. In this thesis I'll review about the construction of quantum field theory from the S-matrix point of view (building up particles and formulating interactions), then poke at interesting topics that are usually briefly mentioned or even ignored in standar

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17

Singh, Dinesh Dyal. "Quantum radiation of relativistic accelerated polarizable bodies." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2001. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/NQ60347.pdf.

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18

Friis, Nicolai. "Cavity mode entanglement in relativistic quantum information." Thesis, University of Nottingham, 2013. http://eprints.nottingham.ac.uk/13795/.

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A central aim of the field of relativistic quantum information (RQI) is the investigation of quantum information tasks and resources taking into account the relativistic aspects of nature. More precisely, it is of fundamental interest to understand how the storage, manipulation, and transmission of information utilizing quantum systems are influenced by the fact that these processes take place in a relativistic spacetime. In particular, many studies in RQI have been focused on the effects of non-uniform motion on entanglement, the main resource of quantum information protocols. Early investiga

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19

Baxter, Colin. "Gauge transformations in non-relativistic quantum electrodynamics." Thesis, University of Essex, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.292876.

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20

Stow, Simon John. "Phase transitions in relativistic systems." Thesis, Royal Holloway, University of London, 1985. http://repository.royalholloway.ac.uk/items/e6332754-d6f0-4d29-8960-dc05a5ca3390/1/.

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The BCS free energy for <sup>3</sup>P<sub>2</sub> paired neutron matter is derived taking account of relativistic effects. It is found that the values taken by the Ginzburg-Landau parameters are always in the region of the phase diagram correponding to a unitary phase. Phase transitions in the early universe are also discussed with inclusion of the effects of Higgs scalar chemical potentials as well as fermionic chemical potentials. The conditions for equilibrium, and the critical density to prevent symmetry restoration at high temperatures are studied. It is observed that the decay of pre-exi

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21

Mullan, James Vincent. "Applications of relativistic and non-relativistic classical and quantum mechanics to heavy-particle collisions." Thesis, Queen's University Belfast, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.337023.

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22

Fiore, Mosca Dario. "Quantum magnetism in relativistic osmates from first principles." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2019. http://amslaurea.unibo.it/17982/.

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The interplay between electron correlation, local distortions and Spin Orbit Coupling is one of the most attractive phenomena in condensed matter Physics and have stimulated much attention in the last decade. In Osmates double perovskites the coupling between electronic, structural and orbital degrees of freedom leads to the formation of an unconventional magnetic phase, whose precise origin and characteristics are still not understood. In particular strong Spin Orbit Coupling effect is believed to occur and have a crucial role in enhancing multipolar exchange interactions in a fashion s

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23

Ruschhaupt, Andreas. "A relativistic extension of event enhanced quantum theory." [S.l.] : [s.n.], 2001. http://deposit.ddb.de/cgi-bin/dokserv?idn=96395864X.

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24

Wallace, David. "Issues in the foundations of relativistic quantum theory." Thesis, University of Oxford, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270178.

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25

Kenny, Steven David. "Relativistic quantum Monte Carlo calculations for electronic systems." Thesis, University of Cambridge, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389850.

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26

AL, SALEH-MAHROUSSEH SALOUA. "Calcul relativiste, en electrodynamique quantique, de la diffusion compton sur un electron lie." Clermont-Ferrand 2, 1988. http://www.theses.fr/1988CLF21098.

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Pour expliquer le deplacement et l'elargissement du pic compton,lorsque l'energie du photon est voisine de l'energie de liaison de l'electron, il est necessaire d'introduire non seulement la liaison et le mouvement de l'electron, mais aussi le recul du mnoyau. On donne un calcul relativiste de la valeur quadratique moyenne de l'impulsion de l'electron et une expression generale des fonctions d'onde radiales. Pour le calcul analytique covariant de l'element de matrice ou utilise un propagateur pour un electron lie dans le schema de furry et determine la secton efficace, sans aucune integration

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27

Hiscox, Aaron. "Analysis of Regge poles in non-relativistic quantum mechanics." Thesis, Cardiff University, 2011. http://orca.cf.ac.uk/54238/.

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Regge poles—the name given to poles of the scattering amplitude in the complex angular momentum plane—are of utmost importance in atomic and molecular scattering. We investigate various aspects of non-relativistic Regge pole theory, namely, their behaviour at low energy, cardinality, and sensitivity to boundary conditions. upon investigation of the former, we find the long-standing conjecture that Regge poles become stable bound states for ultra low energy to be true; the proof is achieved for a potential satisfying the first moment condition at infinity and whose product with the

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28

Colbeck, Roger Andrew. "Quantum and relativistic protocols for secure multi-party computation." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612940.

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29

Somaroo, Shyamal Sewlal. "Applications of the geometric algebra to relativistic quantum theory." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627593.

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30

Kaloyerou, Panayiotis Nicos. "Investigation of the quantum potential in the relativistic domain." Thesis, Birkbeck (University of London), 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.283852.

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31

Skaane, Haakon. "Relativistic quantum theory and its applications to atoms and molecules." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.267921.

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32

Al-Naseri, Haidar. "Quantum kinetic relativistic theory of linearized waves in magnetized plasmas." Thesis, Umeå universitet, Institutionen för fysik, 2018. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-150292.

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In this work we have studied linear wave propagation in magnetized plasmas using a fully relativistic kinetic equation of spin-1/2 particles in the long scale approximation. The linearized kinetic equation is very long and complicated, hence we worked with restricted geometries in order to simplify the calculations. The dispersion relation of the relativistic model was calculated and compared with a dispersion relation from a previous work at the semi-relativistic limit. Moreover, a new mode was discovered that survives in the zero temperature limit. The origin of the mode in the kinetic equat

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33

Almoukhalalati, Adel. "Applications of variational perturbation theory in relativistic molecular quantum mechanics." Toulouse 3, 2016. http://www.theses.fr/2016TOU30172.

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Le père même de la mécanique quantique relativiste P. A. M. Dirac a prédit que la version plus réaliste de la mécanique quant ique qu'il a misen place n'offrirait pas beaucoup plus par rapport à la formulation non relativiste de la mécanique quantique lorsqu'il est appliqué à des systèmes atomiques et moléculaires ordinaires. Lorsque la théorie quantique relativiste avait environ 40 années, les gens avaient commencé à recogenize à quel point les effets relativistes peuvent être même pour l'étude des systèmes atomiques et moléculaires. Les effets relativistes se manifestent par la contraction d

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34

Meures, Nikolai. "General relativistic effects on cosmological observations." Thesis, University of Portsmouth, 2012. https://researchportal.port.ac.uk/portal/en/theses/general-relativistic-effects-on-cosmological-observations(e7354359-0129-4090-9068-da11e74a7f00).html.

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Over the last few decades enormous progress has been made in the study of the Universe and we are now entering the age of precision cosmology, with numerous upcoming high precision surveys expected to provide us with an incredible wealth of information. Observational data is usually interpreted once assumptions about the underlying cosmology are made. One of those commonly made assumptions is that the Universe is homogeneous and istropic, which observations seem to indicate is the case on very large scales. We develop a class of exact inhomogeneous solutions to general relativity for dust and

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35

Dixit, Anant. "Relativistic effects : applications to multiferroic materials." Thesis, Strasbourg, 2015. http://www.theses.fr/2015STRAE037/document.

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Notre étude porte sur des matériaux à effets relativistes importants. L'hamiltonien semi-relativiste, couplé aux équations de Maxwell (EM), permet de déduire les sources de courant et de densité, incluant des termes de second ordre (polarisations de spin et de Darwin). Différents modèles sont développés par expansion des EM. L'étude ab initio montre que (1) le désordre atomique peut produire le ferrimagnétisme (FM) dans GaFeO3 (GFO) multiferroïque, (2) les états 3d Fe des octaèdres déformés ont une levée de dégénérescence tétraédrique (théorie du champ cristallin), (3) la polarisation électriq

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36

Barrera, Hinojosa Cristián Guzmaro. "Relativistic effects in large scale structure." Tesis, Universidad de Chile, 2018. http://repositorio.uchile.cl/handle/2250/152707.

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Magíster en Ciencias, Mención Física<br>En esta tesis estudiamos efectos relativistas en la estructura a gran escala del universo en $\Lambda$CDM y modelos de energía oscura. El término observado de sobredensidad de materia es derivado en el regimen lineal, donde se muestra de forma natural que este se encuentra relacionado no solo a la distribución de materia oscura subyacente, sino que también es sensible a otros efectos tales como el Redshift-space Distortion, el efecto Doppler y a lentes gravitacionales. De la misma forma, se muestra que existen contribuciones provenientes de un conjunto d

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37

Shakespeare, Norman Harold. "Simulations of non-relativistic quantum chromodynamics at strong and weak coupling." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2000. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp02/NQ61678.pdf.

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38

Tanimu, Abdullahi. "Resonant state expansion for non-relativistic quantum mechanics in one dimension." Thesis, Cardiff University, 2018. http://orca.cf.ac.uk/114238/.

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This thesis presents my work that I have done together with my supervisor, Dr Egor Muljarov. It is based on the resonant state expansion (RSE), a rigorous perturbation theory, recently developed in electrodynamics. Here, the RSE is applied to non-relativistic quantum mechanical systems in one dimension. To facilitate the analytics, the model of Dirac delta functions for describing quantum potentials was employed. The resonant states (RSs) of a symmetric double quantum well structure modeled by delta functions was first calculated. The full set of these RSs is investigated. This includes bound,

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39

Fukuda, Ryoichi. "Relativistic quantum chemistry for the magnetic properties of molecules including heavy elements." 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148843.

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40

Kjellsson, Lindblom Tor. "Relativistic light-matter interaction." Doctoral thesis, Stockholms universitet, Fysikum, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-147749.

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During the past decades, the development of laser technology has produced pulses with increasingly higher peak intensities. These can now be made such that their strength rivals, and even exceeds, the atomic potential at the typical distance of an electron from the nucleus. To understand the induced dynamics, one can not rely on perturbative methods and must instead try to get as close to the full machinery of quantum mechanics as practically possible. With increasing field strength, many exotic interactions such as magnetic, relativistic and higher order electric effects may start to play a s

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41

Bird, Christopher Shane. "Infrared regularization in relativistic chiral perturbation theory." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2001. http://hdl.handle.net/1828/1062.

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Chiral perturbation theory is a useful tool in the study of low energy reactions involving light particles. However the inclusion of heavy particles in chiral perturbation theory results in large contributions from loop diagrams which violate the standard power counting scheme. We review two methods, referred to as heavy baryon chiral perturbation theory and infrared regularization, which remove the high energy effects of the heavy particles and which therefore do not violate the power counting scheme. We then use these two methods to calculate the amplitude for pion photoproduction to four

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42

Bolaños, Puchet Marduk [Verfasser], and Klaus [Akademischer Betreuer] Hornberger. "Decoherence of non-relativistic bosonic quantum fields / Marduk Bolaños Puchet ; Betreuer: Klaus Hornberger." Duisburg, 2020. http://d-nb.info/1221061755/34.

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Bruschi, David Edward. "To Alpha Centauri in a box and beyond : motion in Relativistic Quantum Information." Thesis, University of Nottingham, 2012. http://eprints.nottingham.ac.uk/12786/.

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In this work we mainly focus on two main aspects of interest within the field of Relativistic Quantum Information. We first expand on the current knowledge of the effects of relativity on entanglement between global field modes. Within this aspect, we focus on two topics: we address and revise the single mode approximation commonly used in the literature. We study the nonlocal correlations of charged bosonic field modes and the degradation of entanglement initially present in maximally entangled states as a function of acceleration, when one observer is accelerated. In the second part of this

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44

Davis, John E. "Application of the Schwinger closed time-path method to relativistic quantum field theory /." The Ohio State University, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487694389393565.

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45

Aiello, Gordon J. "An application of the theory of moments to Euclidean relativistic quantum mechanical scattering." Diss., University of Iowa, 2017. https://ir.uiowa.edu/etd/5902.

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One recipe for mathematically formulating a relativistic quantum mechanical scattering theory utilizes a two-Hilbert space approach, denoted by $\mathcal{H}$ and $\mathcal{H}_{0}$, upon each of which a unitary representation of the Poincaré Lie group is given. Physically speaking, $\mathcal{H}$ models a complicated interacting system of particles one wishes to understand, and $\mathcal{H}_{0}$ an associated simpler (i.e., free/noninteracting) structure one uses to construct 'asymptotic boundary conditions" on so-called scattering states in $\mathcal{H}$. Simply put, $\mathcal{H}_{0}$ is an att

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46

Noon, Jacob. "Relativistic Treatment of Confined Hydrogen Atoms via Numerical Approximations." University of Toledo / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=toledo152537571683933.

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47

Brown, Natalie. "Matrix continued fraction approach to the relativistic quantum mechanical spin-zero Feshbach-Villars equations." Thesis, California State University, Long Beach, 2015. http://pqdtopen.proquest.com/#viewpdf?dispub=1597738.

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<p>In this thesis we solve the Feshbach-Villars equations for spin-zero particles through use of matrix continued fractions. The Feshbach-Villars equations are derived from the Klein-Gordon equation and admit, for the Coulomb potential on an appropriate basis, a Hamiltonian form that has infinite symmetric band-matrix structure. The corresponding representation of the Green's operator of such a matrix can be given as a matrix continued fraction. Furthermore, we propose a finite dimensional representation for the potential operator such that it retains some information about the whole Hilbert s

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48

Iqbal, Khalid. "Radiation effects on relativistic electrons in strong external fields." Diss., Ludwig-Maximilians-Universität München, 2013. http://nbn-resolving.de/urn:nbn:de:bvb:19-163156.

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49

Koumpouras, Konstantinos. "Atomistic spin dynamics and relativistic effects in chiral nanomagnets." Doctoral thesis, Uppsala universitet, Materialteori, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-312462.

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In this thesis, studies based on magnetization dynamics on atomic length scales are presented for a number of magnetic systems, where Dzyaloshinskii-Moriya (DM) interaction is present. First-principle methods, based on density functional theory (DFT), have been used to study the pairwise magnetic interactions, such as Heisenberg exchange and DM interaction, which are the crucial parameters for the helimagnetic systems. The first part of this thesis concerns the theoretical background: basics of DFT, atomistic spin dynamics and magnetic skyrmions. The second part concerns the ground state and d

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50

Wood, Hayley Marie. "Density functional studies of relativistic effects on molecular properties." Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/density-functional-studies-of-relativistic-effects-on-molecular-properties(9f362361-5c09-4b35-a296-dec927ce7b7b).html.

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Relativistic effects are extremely important for heavy atoms and heavy atom containing molecules. Therefore, a relativistic treatment is needed when calculating molecular properties of these species. The fully- relativistic Dirac treatment involves electronic and positronic wavefunctions and a very large basis set is required. This leads to calculations that are too costly and time-consuming for larger molecules. The Zeroth-Order Regular Approximation (ZORA) is an approximation to the Dirac approach, which only deals with the electronic wavefunction. However, unfortunately this method is plagu

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