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- W2922032800 abstract "Emergence is a philsophical concept that has proved to be attractiveand long lasting. However in some forms, theories of emergence can be at odds withthe process of deductive scientific research. Here I develop a theory of historicalemergence based on our inability to describe, and therefore explain highly complexphysical systems. To provide evidence for this hypothesis, I perform electronic struc-ture calculations on cyclobutadiene, iron arsenide, elemental iron, and manganeseoxide using DFT. I find that only in the iron calculations was historical emergencefound. I conclude that historical emergence is an effective definition of emergence,as only the iron calculations exhibited all the behaviour expected in a system thathosts emergence, namely dependent novelty, irreducibility, and unpredictability.Further, I propose a general theory that is able to calculate the wavefunction ofthe nuclei in an effective potential. I use this to calculate the Raman spectrum ofcyclobutadiene, in which an energy splitting of vibrational energy levels is founddue to tunnelling between two chemically equivalent rectangular configurations. Ifind that the structure of this spectrum, including the tunnelling splitting, can beexplained by recourse to the typical motions predicted from a semiclassical model.I conclude that the properties different isomers cannot be calculated using a singlegeneralised quantum calculation, even though isomers are composed of the sameparticles and have the same Hamiltonian. Therefore chemical systems are likely tohost historically emergent explanations.From the analysis of single-crystal XRES measurements on FeAs, and symmetryconsiderations I propose a new canted magnetic structure commensurate with theincommensurate elliptical helical magnetic order. I justify this with an orbitalprojection method that is able to calculate the susceptibilities of the material tospin-orbit interactions.I also detail a spin initialisation procedure based on rotations of the exchange-correlation potential, that aims to reduce bias towards undesired density config-urations by the density search algorithms in noncollinear systems. I present itsapplication to symmetry unconstrained, noncollinear calculations of manganese ox-ide and elemental iron. I conclude that this procedure is not suitable for systemswith magnetic configurations robust to changes in their exchange and correlationpotentials. Additionally symmetry unconstrained calculations are nontrivial, andfuture calculations will require modified density search algorithms to deal with sym-metry unconstrained calculations on many conductors due to complex interactionsat the Fermi surface." @default.
- W2922032800 created "2019-03-22" @default.
- W2922032800 creator A5030974022 @default.
- W2922032800 date "2018-01-01" @default.
- W2922032800 modified "2023-09-27" @default.
- W2922032800 title "Emergence in practice : case studies using density functional theory" @default.
- W2922032800 hasPublicationYear "2018" @default.
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