Publications

Showing entries 81 - 100 out of 277

2016

Maggio E, Kresse G. Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation. Physical Review B. 2016 Jun 7;93(23):235113. doi: 10.1103/PhysRevB.93.235113
Lejaeghere K, Bihlmayer G, Bjoerkman T, Blaha P, Bluegel S, Blum V et al. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):1415. aad3000. doi: 10.1126/science.aad3000
Moses PG, Janotti A, Franchini C, Kresse G, Van de Walle CG. Donor defects and small polarons on the TiO2(110) surface. Journal of Applied Physics. 2016;119(18):181503. doi: 10.1063/1.4948239

2015

Galler A, Taranto C, Wallerberger M, Kaltak M, Kresse G, Sangiovanni G et al. Screened moments and absence of ferromagnetism in FeAl. Physical Review B. 2015 Nov 30;92(20):205132. doi: 10.1103/PhysRevB.92.205132
Hummel F, Kresse G, Dyre JC, Pedersen UR. Hidden scale invariance of metals. Physical Review B. 2015 Nov 23;92(17):174116. doi: 10.1103/PhysRevB.92.174116
Miao M, Wang X, Brgoch J, Spera F, Jackson MG, Kresse G et al. Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure. Journal of the American Chemical Society. 2015 Nov 11;137(44):14122-14128. doi: 10.1021/jacs.5b08162
Michaelides A, Martinez TJ, Alavi A, Kresse G, Manby FR. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. Journal of Chemical Physics. 2015 Sep 14;143(10):102601. doi: 10.1063/1.4930182
Klimes J, Kaltak M, Maggio E, Kresse G. Singles correlation energy contributions in solids. Journal of Chemical Physics. 2015 Sep 14;143(10):102816. doi: 10.1063/1.4929346
Liu P, Khmelevskyi S, Kim B, Marsman M, Li D, Chen X-Q et al. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT. Physical Review B. 2015 Aug 19;92(5):054428. doi: 10.1103/PhysRevB.92.054428
Sander T, Maggio E, Kresse G. Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization. Physical Review B. 2015 Jul 20;92(4):045209. doi: 10.1103/PhysRevB.92.045209
Hintzsche LE, Fang CM, Marsman M, Lamers MWPE, Weeber AW, Kresse G. Formation of a Positive Fixed Charge at c-Si(111)/a-Si3N3.5: H Interfaces. Physical Review Applied. 2015 Jun 11;3(6):064005. doi: 10.1103/PhysRevApplied.3.064005
Liu Y, Oganov AR, Wang S, Zhu Q, Dong X, Kresse G. Prediction of new thermodynamically stable aluminum oxides. Scientific Reports. 2015 Apr 1;5:9518. doi: 10.1038/srep09518

2014

Stroppa A, Di Sante D, Barone P, Bokdam M, Kresse G, Franchini C et al. Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites. Nature Communications. 2014 Dec 23;5:5900. doi: 10.1038/ncomms6900
Hinuma Y, Grüneis A, Kresse G, Oba F. Band alignment of semiconductors from density-functional theory and many-body perturbation theory. Physical Review B. 2014 Oct 3;90(15):155405. doi: 10.1103/PhysRevB.90.155405
Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al. Small and Large Polarons in TiO2 Rutile and anatase. 2014 Sep 1.
Kaltak M, Klimes J, Kresse G. Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si. Physical Review B. 2014 Aug 25;90(5):054115. doi: 10.1103/PhysRevB.90.054115
Setvin M, Franchini C, Hao X, Schmid M, Janotti A, Kaltak M et al. Direct View at Excess Electrons in TiO2 Rutile and Anatase. Physical Review Letters. 2014 Aug 18;113(8):086402. doi: 10.1103/PhysRevLett.113.086402
Klimes J, Kaltak M, Kresse G. Predictive GW calculations using plane waves and pseudopotentials. Physical Review B. 2014 Aug 14;90(7):075125. doi: 10.1103/PhysRevB.90.075125
Goeltl F, Bulo RE, Meunier F, Albela B, Bonneviot L, Tuel A et al. Towards the zeolite genome: Understanding the chemical activity of Cu-SSZ-13 in deNO(x)-SCR. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Aug 10;248:316-CATL.
Kaltak M, Klimes J, Kresse G. Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations. Journal of Chemical Theory and Computation. 2014 Jun 10;10(6):2498-2507. doi: 10.1021/ct5001268
Showing entries 81 - 100 out of 277