Publications
Showing entries 201 - 220 out of 603
2017
He J, Franchini C, Rondinelli JM. Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering. Chemistry of Materials. 2017 Mar 28;29(6):2445–2451. Epub 2016 Oct 26. doi: 10.1021/acs.chemmater.6b03486
Schäfer T, Ramberger B, Kresse G. Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis. Journal of Chemical Physics. 2017 Mar 14;146(10):104101. doi: 10.1063/1.4976937
Ramberger B, Schäfer T, Kresse G. Analytic Interatomic Forces in the Random Phase Approximation. Physical Review Letters. 2017 Mar 7;118(10):106403. doi: 10.1103/PhysRevLett.118.106403
Kim B, Liu P, Franchini C. Dimensionality-strain phase diagram of strontium iridates. Physical Review B. 2017 Mar 7;95(11):115111. doi: 10.1103/PhysRevB.95.115111
Sander T, Kresse G. Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach. Journal of Chemical Physics. 2017 Feb 14;146(6):064110. doi: 10.1063/1.4975193
de Wijs GA, Laskowski R, Blaha P, Havenith RWA, Kresse G, Marsman M. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. Journal of Chemical Physics. 2017 Feb 14;146(6):064115. doi: 10.1063/1.4975122
Benco L. Adsorption of small molecules on the [Zn-Zn]2+linkage in zeolite. A DFT study of ferrierite. Surface Science. 2017 Feb;656:115-125. doi: 10.1016/j.susc.2016.10.011
Maggio E, Liu P, van Setten MJ, Kresse G. GW100: A Plane Wave Perspective for Small Molecules. Journal of Chemical Theory and Computation. 2017 Feb;13(2):635-648. doi: 10.1021/acs.jctc.6b01150
Kim B, Liu P, Franchini C. Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies. Physical Review B. 2017 Jan 6;95(2):024406. doi: 10.1103/PhysRevB.95.024406
Kim B, Khmelevskyi S, Mazin II, Agterberg DF, Franchini C. Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4. npj Quantum Materials. 2017;2(1):37. doi: 10.1038/s41535-017-0041-8
Wende F, Marsman M, Zhao Z, Kim J. Porting VASP from MPI to MPI+OpenMP [SIMD]: optimization strategies, insights and feature proposals. In DeSupinski BR, Olivier SL, Terboven C, Chapman BM, Muller MS, editors, Scaling OpenMP for Exascale Performance and Portability - 13th International Workshop on OpenMP, IWOMP 2017, Proceedings. Vol. 10468 LNCS. Springer. 2017. p. 107-122. (Lecture Notes in Computer Science, Vol. 10468 LNCS). doi: 10.1007/978-3-319-65578-9_8
2016
Lahnsteiner J, Kresse G, Kumar A, Sarma DD, Franchini C, Bokdam M. Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective. Physical Review B. 2016 Dec 28;94(21):214114 . doi: 10.1103/PhysRevB.94.214114
Göltl F, Michel C, Andrikopoulos PC, Love AM, Hafner J, Hermans I et al. Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites. ACS Catalysis. 2016 Dec 2;6(12):8404-8409. doi: 10.1021/acscatal.6b02640
Liu P, Reticcioli M, Kim B, Continenza A, Kresse G, Sarma DD et al. Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique. Physical Review B. 2016 Nov 28;94(19):195145. doi: 10.1103/PhysRevB.94.195145
Li R, Xu Y, He J, Ullah S, Li J, Liu J-M et al. Weyl Ferroelectric Semimetal. arXiv.org. 2016 Oct 23.
Wickramaratne D, Shen J-X, Dreyer CE, Engel M, Marsman M, Kresse G et al. Iron as a source of efficient Shockley-Read-Hall recombination in GaN. Applied Physics Letters. 2016 Oct 17;109(16):162107. doi: 10.1063/1.4964831
Liu P, Kaltak M, Klimes J, Kresse G. Cubic scaling GW: Towards fast quasiparticle calculations. Physical Review B. 2016 Oct 5;94(16):165109. doi: 10.1103/PhysRevB.94.165109
Starke R, Schober GAH. Relativistic covariance of Ohm's law. International Journal of Modern Physics D. 2016 Oct;25(11):1640010. doi: 10.1142/S0218271816400101
Bokdam M, Sander T, Stroppa A, Picozzi S, Sarma DD, Franchini C et al. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites. Scientific Reports. 2016 Jun 28;6:28618. doi: 10.1038/srep28618
Steiner S, Khmelevskyi S, Marsman M, Kresse G. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys. Physical Review B. 2016 Jun 23;93(22):224425. doi: 10.1103/PhysRevB.93.224425
Showing entries 201 - 220 out of 603