Publications

Showing entries 61 - 80 out of 284

2018

Schaefer T, Fan Z, Grünwald M, Kresse G. Ab initio phase diagram of PbSe crystals calculated with the random phase approximation. Physical Review B. 2018 Oct 3;98(14):144103. doi: 10.1103/PhysRevB.98.144103
Khmelevskyi S, Kresse G, Mohn P. Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments. Physical Review B. 2018 Sept 20;98(12):125205. doi: 10.1103/PhysRevB.98.125205
Liu P, Kim B, Chen XQ, Sarma DD, Kresse G, Franchini C. Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates. Physical Review Materials. 2018 Jul 31;2(7):075003. doi: 10.1103/PhysRevMaterials.2.075003
Lahnsteiner J, Kresse G, Heinen J, Bokdam M. Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment. Physical Review Materials. 2018 Jul 16;2(7):073604. doi: 10.1103/PhysRevMaterials.2.073604
Schäfer T, Ramberger B, Kresse G. Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling. Journal of Chemical Physics. 2018 Feb 14;148(6):064103. doi: 10.1063/1.5016100
Ergönenc Z, Kim B, Liu P, Kresse G, Franchini C. Converged GW quasiparticle energies for transition metal oxide perovskites. Physical Review Materials. 2018 Feb 5;2(2):024601. doi: 10.1103/PhysRevMaterials.2.024601

2017

Steenbergen KG, Mewes JM, Pasteka LF, Gaggeler HW, Kresse G, Pahl E et al. The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory. Physical Chemistry Chemical Physics. 2017 Dec 28;19(48):32286-32295. doi: 10.1039/c7cp07203a
Garrido Torres JA, Ramberger B, Früchtl HA, Schaub R, Kresse G. Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation. Physical Review Materials. 2017 Nov 22;1(6):060803. doi: 10.1103/PhysRevMaterials.1.060803
Bokdam M, Lahnsteiner J, Ramberger B, Schäfer T, Kresse G. Assessing density functionals using many body theory for hybrid perovskites. Physical Review Letters. 2017 Oct 6;119(14):145501. doi: 10.1103/PhysRevLett.119.145501
Maggio E, Kresse G. GW Vertex Corrected Calculations for Molecular Systems. Journal of Chemical Theory and Computation. 2017 Oct;13(10):4765-4778. doi: 10.1021/acs.jctc.7b00586
Reticcioli M, Setvin M, Hao X, Flauger P, Kresse G, Schmid M et al. Polaron-Driven Surface Reconstructions. Physical Review X. 2017 Sept 25;7(3):031053. doi: 10.1103/PhysRevX.7.031053
Govinda S, Kore BP, Bokdam M, Mahale P, Kumar A, Pal S et al. Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I). The Journal of Physical Chemistry Letters. 2017 Sept 7;8(17):4113-4121. doi: 10.1021/acs.jpclett.7b01740
Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG et al. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. Journal of Chemical Physics. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878
Dengg T, Razumovskiy V, Romaner L, Kresse G, Puschnig P, Spitaler J. Thermal expansion coefficient of WRe alloys from first principles. Physical Review B. 2017 Jul 26;96(3):035148. doi: 10.1103/PhysRevB.96.035148
Libisch F, Marsman M, Burgdörfer J, Kresse G. Embedding for bulk systems using localized atomic orbitals. Journal of Chemical Physics. 2017 Jul 21;147(3):034110. doi: 10.1063/1.4993795
Tomczak JM, Liu P, Toschi A, Kresse G, Held K. Merging GW with DMFT and non-local correlations beyond. European Physical Journal. Special Topics. 2017 Jul;226(11):2565-2590. doi: 10.1140/epjst/e2017-70053-1
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
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
Showing entries 61 - 80 out of 284