BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//THOMAS YOUNG CENTRE - ECPv6.15.17//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:THOMAS YOUNG CENTRE
X-ORIGINAL-URL:https://thomasyoungcentre.org
X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:Europe/London
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20210328T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20211031T010000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20220327T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20221030T010000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:+0000
TZOFFSETTO:+0100
TZNAME:BST
DTSTART:20230326T010000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0100
TZOFFSETTO:+0000
TZNAME:GMT
DTSTART:20231029T010000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220210T150000
DTEND;TZID=Europe/London:20220210T170000
DTSTAMP:20260413T022746
CREATED:20220106T140236Z
LAST-MODIFIED:20220217T101650Z
UID:2173-1644505200-1644512400@thomasyoungcentre.org
SUMMARY:TYC Symposium: Modelling of Materials for Quantum Technologies
DESCRIPTION:See the recording of the event here \n\n\n\nAudrius Alkauskas FTMC LithuaniaAndrew Fisher\, UCLAdam Gali\, Budapest \n\n\n\nAbstract:  \n\n\n\nPhotoionisation and vibronic properties of isolated colour centres in diamond from first principles-calculationsAudrius AlkauskasIn this talk I will review our recent work on colour centres in diamond. These centres\, in particular the nitrogen-vacancy (NV) centre and the silicon-vacancy centre\, have become important systems to implement many protocols of quantum information processing. In the first part of the talk\, I will discuss the first-principles description of the vibrational broadening of optical absorption and emission lines. The methodology to account for the contribution of the multi-mode Jahn-Teller effect will be also presented. In the second part of the talk\, I will address the photoionization of NV centres. Spin dynamics\, which accompanies charge dynamics\, will be revealed. Computational techniques to achieve converged photoionization cross sections will be introduced. \n\n\n\nDeterministically implanted defects in semiconductors for quantum gates and quantum simulation – Andrew FisherI will introduce the technique of deterministic doping in tetrahedral semiconductors via atomic-scale lithography\, and give a survey of its use in reading out qubits and implementing quantum gates.  Then I will describe our recent work on using the dopants as quantum simulators for strongly interacting quantum lattice models.  I will show that donors generically simulate Hubbard models\, with modifications due to the long-range Coulomb interactions and the multi-valley nature of the conduction band\, while acceptors inherit strong spin-orbit coupling from the valence band and therefore simulate richer models including topological insulators where (uniquely) the relative strength of the Coulomb interactions can be tuned. \n\n\n\nTheoretical magneto-optical spectroscopy for solid state defect quantum bits – Adam GaliWe live in the era of second quantum revolution in which solid state defect quantum bits play a significant role. An exemplary solid state defect quantum bit is the nitrogen-vacancy center in diamond which can be effectively initialized and readout at room temperature. We show how theoretical magneto-optical spectroscopy on nitrogen-vacancy center explained its optical spinpolarization loop which is the key mechanism in the initialization and readout. To this end\, methods to calculate highly correlated electronic states and levels embedded in the itinerant solid state electron system with thousands of electrons has been developed [1] which is often called “quantum embedding” method or can be viewed as a multiscale method where the itinerant electron system is treated by density functional theory whereas the Coulomb-interaction between the strongly interacting orbitals in the system  is directly calculated\, i.e.\, so called configurational interaction theory. To our knowledge\, there is no rigorous theory about the interface of the two approaches\, i.e.\, the double counting term\, therefore\, we have recently started to use density matrix renormalization group wavefunction methods based on density functional theory ground state calculations which produce promising results for defect spins in hexagonal boron nitride [2\,3]. We show that understanding the optical spinpolarization loop requires the exploitation of dynamical effects due to the enhanced electron-phonon interaction. In this regard\, we show the power of Jahn-Teller theorem when combined with density functional theory calculations of few thousands of electrons system [4\,5]. In particular\, we show the extension of Herzberg-Teller theorem from the optical transition to intersystem crossing [6] which is the key of quantum bit operation of nitrogen-vacancy center and related quantum systems. We briefly touch the importance of ab initio spin-related coupling tensors in the description of defect qubits\, such as hyperfine tensors\, in understanding the qubit’s spin dephasing and spin coherence times [7]. [1] Michel Bockstedte\, Felix Stütz\, Thomas Garrat\, Viktor Ivády\, and Adam Gali\, npj Quantum Materials 3\, 31 (2018)  [2] Viktor Ivády\, Gergely Barcza\, Gergô Thiering\, Song Li\, Hanen Hamdi\, Jyh-Pin Chou\, Örs Legeza\, and Adam Gali\, npj Computational Materials 6\, 41 (2020)  [3] Gergely Barcza\, Viktor Ivády\, Tibor Szilvási\, Márton Vörös\, Libor Veis\, Ádám Gali\, and Örs Legeza\, Journal of Chemical Theory and Computation 17\, 1143 (2021)  [4] Gergő Thiering and Adam Gali\, Physical Review B 98\, 085207 (2018)  [5] Adam Gali\, Nanophotonics 8\, 1907 (2019)  [6] Gary Wolfowicz\, F. Joseph Heremans\, Christopher P. Anderson\, Shun Kanai\, Hosung Seo\, Adam Gali\, Giulia Galli & David D. Awschalom\, Nature Reviews Materials 6\, 906 (2021)  [7] A. Haykal\, R. Tanos\, N. Minotto\, A. Durand\, F. Fabre\, J. Li\, J. H. Edgar\, V. Ivady\, A. Gali\, T. Michel\, A. Dréau\, B. Gil\, G. Cassabois\, V. Jacques\, arXiv:2112.10176 (2021) \n\n\n\n\n\n\n\n\n\n\nMeeting ID: 933 5117 9800 Passcode: TYCIGS
URL:https://thomasyoungcentre.org/event/tyc-symposium-modelling-of-materials-for-quantum-technologies/
LOCATION:Online
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/11/TYC-Logo_blue_on_white_2.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220217T150000
DTEND;TZID=Europe/London:20220217T163000
DTSTAMP:20260413T022746
CREATED:20220110T125959Z
LAST-MODIFIED:20220218T114610Z
UID:2254-1645110000-1645115400@thomasyoungcentre.org
SUMMARY:MMM Hub Software Spotlight event: CP2K
DESCRIPTION:Watch the recording here \n\n\n\nAbstract:  \n\n\n\nShowcasing the capabilities of CP2K from a research perspective\, as well as spending some time looking at exactly how the code can be run in practice – especially on HPC resources\, specifically Young. \n\n\n\nCP2K (cp2k.org) is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state\, liquid\, molecular\, periodic\, material\, crystal\, and biological systems.  https://dx.doi.org/10.1063%2F5.0007045
URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-event-cp2k/
LOCATION:Online
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2022/01/MMM-no-description.jpg
ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/London:20220224T110000
DTEND;TZID=Europe/London:20220224T130000
DTSTAMP:20260413T022746
CREATED:20220105T154239Z
LAST-MODIFIED:20220303T125935Z
UID:2116-1645700400-1645707600@thomasyoungcentre.org
SUMMARY:TYC Soiree: Modelling mineralization process
DESCRIPTION:Watch a recording of the soiree here \n\n\n\nPaolo Raiteri – CurtinAtomistic simulations of ion-association\, surface adsorption and mineral dissolution processes; pitfalls and successes \n\n\n\nMariette Wolthers – UtrechtHow minerals grow and dissolve: insights from simulations and experiments \n\n\n\nAbstracts:Atomistic simulations of ion-association\, surface adsorption and mineral dissolution processes; pitfalls and successes – Paolo Raiteri – Curtin \n\n\n\nThe diffusion of “easy” to use software is providing an attractive opportunity for scientists. In particular\, molecular dynamics is becoming an ubiquitous research tool in science\, with applications ranging from DNA and membrane permeation to energy storage materials and minerals. The ever-increasing computer power that is available through supercomputing facilities is pushing the boundaries of what can be simulated far beyond what we could have imagined a decade ago. \n\n\n\nIn this talk I will discuss some of the work we have performed in the past few years to model the growth/dissolution of minerals in water where we used classical thermodynamics and experiments to help us avoid (some of) the potential pitfalls of computational geochemistry. In particular\, I will focus on the development of thermodynamically accurate force fields for molecular dynamics and briefly discuss how we can compute the solubility of sparingly soluble salts. I will then show some recent work we have carried out on the adsorption of small molecules on calcite\, and\, if time permits\, on the use of static electric fields in periodic atomistic simulations. \n\n\n\nHow minerals grow and dissolve: insights from simulations and experiments – Mariette Wolthers – Utrecht \n\n\n\nDuring mineral growth and dissolution\, material (in the form of atoms\, molecules\, complexes\, or clusters) is transported through water to or from the mineral surface. Even in a solution that is at equilibrium with respect to a given mineral\, there is transport to and from the surface. The rate of dissolution or growth can vary locally depending on a complex interplay of the energy landscape of the mineral surface [1]\, water exchange kinetics [2] and the chemical composition and transport properties in the interfacial fluid [3]. \n\n\n\nIn this talk\, I will discuss how simulations at different time and length scales can be linked to experimental observations to unravel the influence of these local interfacial characteristics and processes on calcite dissolution and growth. \n\n\n\nReferences: [1] E.g. Koskamp et al. (2021) Minerals\, 11\, p 407; Heberling et al. (2021)\, Environ. Sci. Technol. 55\, p 12403-12413; see also Wolthers (2015)\, Science 349 (6254)\, p 1288. [2] E.g. De La Pierre et al. (2016) Cryst. Growth Des.\, vol. 16\, p 5907–5914; Wolthers et al. (2013) CrystEngComm 15\, p 27. [3] Agrawal et al. (2021) Geochim. Cosmochim. Acta\, 307\, p 338-350. \n\n\n\n\n\n\n\n\n\n\n\nMeeting ID: 977 4584 0071 Passcode: TYCSymp
URL:https://thomasyoungcentre.org/event/tyc-soiree-modelling-mineralization-process-2/
LOCATION:Online
CATEGORIES:Main event
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/11/TYC-Logo_blue_on_white_2.jpg
ORGANIZER;CN="Devis Di Tommaso":MAILTO:d.ditommaso@qmul.ac.uk
END:VEVENT
END:VCALENDAR