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Publications 2010

Barbatti M., Aquino A.J.A., Szymczak J.J., Nachtigallová D., Hobza P., Lischka H. (2010), Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases, PNAS 107, 21453–21458. DOI:10.1073/pnas.1014982107

Bardos C., Catto I., Mauser N., Trabelsi S. (2010), Setting and Analysis of the Multi-configuration Time-dependent Hartree-Fock Equations, Arch. Rational Mech. Anal. 198, 273–330. DOI:10.1007/s00205-010-0308-8, arXiv

Haegeman J., Cirac J.I., Osborne T.J., Verschelde H., Verstraete F. (2010), Applying the Variational Principle to (1+1)-Dimensional Quantum Field Theories, Phys. Rev. Lett. 105, 251601. DOI:10.1103/PhysRevLett.105.251601, pdf

Hansmann P., Toschi A., Yang X., Andersen O.K., Held K. (2010), Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials, Phys. Rev. B 82, 235123. DOI:10.1103/PhysRevB.82.235123, pdf

Kim Y.-S., Marsman M., Kresse G., Tran F., Blaha P. (2010), Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors, Phys. Rev. B 82, 205212. DOI:10.1103/PhysRevB.82.205212, pdf

Laskowski R., Blaha P. (2010), Understanding the L2,3 x-ray absorption spectra of early 3d transition elements, Phys. Rev. B 82, 205104. DOI:10.1103/PhysRevB.82.205104, pdf

Lebègue S., Harl J., Gould T., Ángyán J.G., Kresse G., Dobson J.F. (2010), Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation, Phys. Rev. Lett. 105, 196401. DOI:10.1103/PhysRevLett.105.196401, pdf

Libisch F., Rotter S., Güttinger J., Stampfer C., Burgdörfer J. (2010), Transition to Landau levels in graphene quantum dots, Phys. Rev. B 81, 245411. DOI:10.1103/PhysRevB.81.245411, pdf

Mauser N.J., Trabelsi S. (2010), L-2 Analysis of the Multi-Configuration Time-Dependent Hartree-Fock Equations, Math. Mod. Meth. Appl. S. 20, 2053–2073. DOI:10.1142/S0218202510004842

Murg V., Verstraete F., Legeza Ö., Noack R.M. (2010), Simulating strongly correlated quantum systems with tree tensor networks, Phys. Rev. B 82, 205105. DOI:10.1103/PhysRevB.82.205105, pdf

Nachtigallová D., Barbatti M., Szymczak J.J., Hobza P., Lischka H. (2010), The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution, Chem. Phys. Lett. 497, 129–134. DOI:10.1016/j.cplett.2010.07.098, link

Osborne T.J., Eisert J., Verstraete F. (2010), Holographic Quantum States, Phys. Rev. Lett. 105, 260401. DOI:10.1103/PhysRevLett.105.260401, pdf

Schimka L., Harl J., Stroppa A., Grüneis A., Marsman M., Mittendorfer F., Kresse G. (2010), Accurate surface and adsorption energies from many-body perturbation theory, Nat Mater 9, 741–744. DOI:10.1038/nmat2806

Schratzberger J., Lee J., Fuger M., Fidler J., Fiedler G., Schrefl T., Suess D. (2010), Validation of the transition state theory with Langevin-dynamics simulations, J. Appl. Phys. 108, 033915. DOI:10.1063/1.3460639, pdf

Schüller A., Wethekam S., Blauth D., Winter H., Aigner F., Simonović N., Solleder B., Burgdörfer J., Wirtz L. (2010), Rumpling of LiF(001) surface from fast atom diffraction, Phys. Rev. A 82, 062902. DOI:10.1103/PhysRevA.82.062902, pdf

Scrinzi A. (2010), Infinite-range exterior complex scaling as a perfect absorber in time-dependent problems, Phys. Rev. A 81, 053845. DOI:10.1103/PhysRevA.81.053845, pdf

Stimming H.P., Mauser N.J., Schmiedmayer J., Mazets I.E. (2010), Fluctuations and Stochastic Processes in One-Dimensional Many-Body Quantum Systems, Phys. Rev. Lett. 105, 015301. DOI:10.1103/PhysRevLett.105.015301, pdf

Szymczak J.J., Müller T., Lischka H. (2010), The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine, Chemical Physics 375, 110–117. DOI:10.1016/j.chemphys.2010.07.034, link

Temme K., Kastoryano M.J., Ruskai M.B., Wolf M.M., Verstraete F. (2010), The χ2-divergence and mixing times of quantum Markov processes, J. Math. Phys. 51, 122201. DOI:10.1063/1.3511335, pdf

Tiwald P., Lemell C., Wachter G., Burgdörfer J. (2010a), Theory of below-threshold kinetic electron emission, J. Phys.: Conf. Ser. 257, 012012. DOI:10.1088/1742-6596/257/1/012012, OpenAccess

Tiwald P., Schüller A., Winter H., Tökesi K., Aigner F., Gräfe S., Lemell C., Burgdörfer J. (2010b), Interaction potentials for fast atoms in front of Al surfaces probed by rainbow scattering, Phys. Rev. B 82, 125453. DOI:10.1103/PhysRevB.82.125453, pdf

Verstraete F., Cirac J.I. (2010), Continuous Matrix Product States for Quantum Fields, Phys. Rev. Lett. 104, 190405. DOI:10.1103/PhysRevLett.104.190405, pdf

Wissgott P., Toschi A., Usui H., Kuroki K., Held K. (2010), Enhancement of the NaxCoO2 thermopower due to electronic correlations, Phys. Rev. B 82, 201106. DOI:10.1103/PhysRevB.82.201106, pdf

Yang Y.-F., Held K. (2010), Dynamical mean field theory for manganites, Phys. Rev. B 82, 195109. DOI:10.1103/PhysRevB.82.195109, pdf

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