Publication List

Publications containing data obtained using the exciting code:

2018

  • C. Cocchi, T. Breuer, G. Witte, and C. Draxl, Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs, Phys. Chem. Chem. Phys. 20, 29724 (2018). [link]
  • C. Cocchi, S. Mistry, M. Schmeißer, J. Kühn, and T, Kamps, First-principles many-body study of the electronic and optical properties of CsK2Sb, a semiconducting material for ultra-bright electron sources, J. Phys.: Condens. Matter 31, 014002 (2018). [link]
  • O. Turkina, D. Nabok, A Gulans, C. Cocchi, and C. Draxl, Electronic and optical excitations in the pyridine/pyridine/ZnO(10-10) hybrid interface, Adv. Theory Simul. 1800108 DOI: 10.1002/adts.201800108 (2018). [link]
  • A. Hertrich, C. Cocchi, P. Pavone, and C. Draxl, Fingerprints of stacking order in graphene layers from ab initio second-order Raman spectra, submitted, arXiv:1806.06026 (2018).
  • R. R. Pela, A. Gulans, and C. Draxl, The LDA-1/2 method applied to atoms and molecules, submitted to J. Chem. Theory Comput. (2018).
  • C. Draxl and C. Cocchi, exciting core-level spectroscopy, Int. Tab. Cryst., (2018); in print.
  • W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride, Phys. Rev. B 97, 241114(R) (2018). [link]
  • A. Gulans, A. Kozhevnikov, and C. Drax, Microhartree precision in density functional theory calculations, Phys. Rev. B 97, 161105(R) (2018).
  • C. Vorwerk, C. Hartmann, C. Cocchi, G. Sadoughi, S. N. Habisreutinger, R. Félix, R. G. Wilks, H. J. Snaith, M. Bär, and C. Draxl, Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites, J. Phys. Chem. Lett. 9, 1852 (2018). [link]

2017

  • M. Troppenz, S. Rigamonti, and C. Draxl, Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x, Chem. Mater. 29, 2414 (2017). [link]
  • C. Vorwerk, C. Cocchi and C. Draxl, Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles, Phys. Rev. B 95, 155121 (2017). [link]
  • W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Akli Belkhir, and C. Draxl Enhanced Light–Matter Interaction in Graphene/h-BN van der Waals Heterostructures, J. Phys. Chem. Lett 8, 1464 (2017) [link]
  • Q. Fu, C. Cocchi, D. Nabok, A. Gulans, and C. Draxl, Graphene-modulated photo-absorption in adsorbed azobenzene monolayers, Phys. Chem. Chem. Phys. 19, 6196 (2017) [link]

2016

  • R. R. Pela, U. Werner, D. Nabok, and C. Draxl, Probing the LDA-1/2 method as a starting point for G0W0 calculations, Phys. Rev. B 94, 235141 (2016). [link]
  • C. Cocchi, T. Moldt, C. Gahl, M. Weinelt, and C. Draxl, Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions, J. Chem. Phys. 145, 234701 (2016). [link]
  • P. Jain, A. Stroppa, D. Nabok, A. Marino, A. Rubano, D. Paparo, M. Matsubara, H. Nakotte, M. Fiebig, S. Picozzi, E. S. Choi, A. Cheetham, C. Draxl, N. Dalal, and V. Zapf, Imaging Electric Polarization of a Multiferroic Metal-Organic Framework, Its Strong Enhancement by an Applied Magnetic Field, and Theoretical description of the microscopic mechanism of ferroelectric polarization, npj Quantum Materials 1, 16012 (2016). [link]
  • C. Cocchi, H. Zschiesche, D. Nabok, A. Mogilatenko, M. Albrecht, Z. Galazka, H. Kirmse, C. Draxl, and C. T. Koch, Signatures of local environment from atom-resolved core spectroscopy in β-Ga2O3, Phys. Rev. B 94, 075147 (2016). [link]
  • L. Pardini, S. Löffler, G. Biddau, R. Hambach, U. Kaiser, C. Draxl, and P. Schattschneider, Mapping atomic orbitals with the transmission electron microscope: Images of defective graphene predicted from first-principles theory, Phys. Rev. Lett. 117, 036801 (2016). [link]
  • D. Nabok, A. Gulans, and C. Draxl, Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented planewave method, Phys. Rev. B 94, 035418 (2016). [link]
  • H. Nejatipour and M. Dadsetani, Excitonic effects in the optical properties of molecular crystals of meta- and para-nitroaniline: A comparative theoretical exploration, J. Lumin. 172, 14-22 (2016). [link]
  • B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl, Polymorphism in sexithiophene crystals: Relative stability and transition path, Phys. Chem. Chem. Phys. 18, 14603 (2016). [link]
  • C.-P. Chou, Y. Nishimura, C.-C. Fan, G. Mazur, S. Irle, and H. A. Witek, Automatized Parameterization of DFTB Using Particle Swarm Optimization, J. Chem. Theory Comput. 12, 53–64 (2016). [link]
  • Q. Fu, D. Nabok, and C. Draxl, Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory, J. Phys. Chem. C 120, 11671 (2016). [link]
  • A. Y. Geondzhian, A. A. Yaroslavtsev, P. A. Alekseev, R. V. Chernikov, B. R. Gaynanov, F. Baudelet, L. Nataf, and A. P. Menushenkov, Pressure-induced electronic phase transition in compound EuCu2Ge2, J. Phys.: Conf. Ser. 712, 012112 (2016). [link]
  • M. Dadsetani and A. Ebrahimian, Optical Distinctions Between Weyl Semimetal TaAs and Dirac Semimetal Na3Bi: An Ab Initio Investigation, J. Electron. Mater. (2016). [link]
  • K. Lejaeghere et al., Reproducibility in density-functional theory calculations of solids, Science 351, aad3000 (2016). [link]
  • E. del Corro, A. Botello-Méndez, Y. Gillet, A. L. Elias, H. Terrones, S. Feng, C. Fantini, D. Rhodes, N. Pradhan, L. Balicas, X. Gonze, J.-C. Charlier, M. Terrones, and M. A. Pimenta, Atypical Exciton–Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy, Nano Lett. 16, 2363–2368 (2016). [link]
  • C. Vorwerk, C. Cocchi, and C. Draxl, Layer Optics: Microscopic modeling of optical coeffcients in layered materials, Comp. Phys. Commun. 201, 119-125 (2016). [link]

2015

  • C. Cocchi and C.Draxl, Optical Spectra from Molecules to Crystals: Insight from Many-body Perturbation Theory, Phys. Rev. B 92, 205126 (2015). [link]
  • A. P. Menushenkova, A. A. Yaroslatseva, A. Y. Geondzhiana, P. A. Alekseeva, R. V. Chernikove, B. Gaynanova, F. Baudeletf, and L. Nataff, The Influence of Hydrostatic Pressure on Intermediate Europium Valence State in Compound EuCu2Ge2, Phys. Procedia 71, 308-312 (2015). [link]
  • M. Dadsetani, A. Ebrahimian, and H. Nejatipour, Phase transition and related electronic and optical properties of crystalline phenanthrene: An ab initio investigation, Mater. Sci. Semicond. Process. 34, 236-245 (2015). [link]
  • C. Cocchi and C. Draxl, Bound excitons and many-body effects in X-ray absorption spectra of azobenzene-functionalized self-assembled monolayers, Phys. Rev. B 92, 205105 (2015). [link]
  • H. Nejatipour and M. Dadsetani, Electronic structures of ZnX (X = O and S) nanosheets from first-principles energy loss near edge structure studies, J. Electron. Spectrosc. Relat. Phenom. 203, 14-24 (2015). [link]
  • H. Nejatipour and M. Dadsetani, Excitonic effects in the optical properties of alkaline earth chalcogenides from first-principles calculations, Phys. Scr. 90, 085802 (2015). [link]
  • L. Pithan, C. Cocchi, H. Zschiesche, C. Weber, A. Zykov, S. Bommel, S. J. Leake, P. Schäfer, C. Draxl, and S. Kowarik, Light controls polymorphism in thin films of sexithiophene, Cryst. Growth Des. 15, 1319 (2015). [link]
  • D. Dragoni, D. Ceresoli, and N. Marzari, Thermoelastic properties of α-iron from first-principles, Phys. Rev. B 91,104105 (2015). [link]
  • M. Dadsetani, H. Nejatipour, and A. Ebrahimian, Ab initio study of the optical properties of crystalline phenanthrene, including the excitonic effects, J. Phys. Chem. Solids 80, 67–77 (2015). [link]
  • S. Rigamonti, S. Botti, V. Veniard, C. Draxl, L. Reining, and F. Sottile, Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme, Phys. Rev. Lett. 114, 146402 (2015). [link]
  • A. Stan, P. Romaniello, S. Rigamonti, L. Reining, and J. A. Berger, Unphysical and physical solutions in many-body theories: from weak to strong correlation, New J. Phys. 17, 093045 (2015). [link]
  • S.-A. Savu, G. Biddau, L. Pardini, R. Bula, H. F. Bettinger, C. Draxl, T. Chassé, and M. B. Casu, Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface, J. Phys. Chem. C 119, 12538 (2015). [link]

2014

  • A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, and C. Draxl, exciting — a full-potential all-electron package implementing density-functional theory and many-body perturbation theory, J. Phys.: Condens. Matter 26, 363202 (2014). [link]

2013

  • A. Alkauskas, S. D. Schneider, C. Hébert, S. Sagmeister, and C. Draxl, Dynamic structure factors of Cu, Ag, and Au: A comparative study from first principles, Phys. Rev. B 88, 195124 (2013). [link]
  • Sean R. Shieh, Ignace Jarrige, Min Wu, Nozomu Hiraoka, John S. Tse, Zhongying Mi, Linada Kaci, Jian-Zhong Jiang, and Yong Q. Caib, Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition, Proc. Natl. Acad. Sci. USA 110, 18402-18406 (2013). [link]
  • W. Olovsson, L. Weinhardt, O. Fuchs, I. Tanaka, P. Puschnig, E. Umbach, C. Heske, and C. Draxl, The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment, J. Phys.: Condens. Matter 25, 315501 (2013).[link]
  • R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, and C. Draxl, ElaStic: A tool for calculating second-order elastic constants from first principles, Comp. Phys. Commun. 184, 1861 (2013). [link]

2012 and before

  • A. Alkauskas, S. Schneider, S. Sagmeister, C. Ambrosch-Draxl, and C. Hébert, Theoretical analysis of the momentum-dependent loss function of bulk Ag, Ultramicroscopy 110, 1081 (2010). [link]
  • S. Sagmeister and C. Ambrosch-Draxl, Time-dependent density functional theory versus Bethe-Salpeter equation: An all-electron study, Phys. Chem. Chem. Phys. 11, 4451 (2009). [link]
  • S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, N. Helbig, S. Kurth, S. Pittalis, S. Shallcross, L. Nordström, and E. K. U. Gross, First-principles Approach to Noncollinear Magnetism: Towards Spin Dynamics, Phys. Rev. Lett. 98, 196405 (2007). [link]
  • S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl, All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and d-band Position, Phys. Rev. Lett. 95, 136402 (2005). [link]
  • S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl, Lithiation of InSb and Cu2Sb: a theoretical investigation, Phys. Rev. B 70, 104110 (2004). [link]
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