Publications
Showing entries 1 - 20 out of 301
2026
Chaput L, Miranda H, Togo A, Engel M, Schlipf M, Marsman M et al. Ab initio calculations of the thermoelectric figure of merit within the relaxation-time approximation. Physical Review B. 2026 Jan 1;113(1):014313. doi: 10.1103/JH7M-NNJQ
Wang Y, Engel M, Lane C, Zhang Y, Miranda H, Hou L et al. Accurate Electron-Phonon Interactions from Advanced Density Functional Theory. PRX Energy. 2026 Jan;5(1):013002. doi: 10.48550/arXiv.2411.08192, 10.1103/w56r-f5yy
2025
Kaltak M, Hampel A, Schlipf M, Reddy IR, Kim B, Kresse G. Constrained random phase approximation: The spectral method. Physical Review B. 2025 Dec 15;112:245102. doi: 10.48550/arXiv.2508.15368, 10.1103/m3gh-g6r6
Zhang R, Wang Y, Engel M, Lane C, Miranda H, Hou L et al. Magnetism-enhanced strong electron-phonon coupling in infinite-layer nickelates. Physical Review B. 2025 Dec 15;112(24):L241115. doi: 10.48550/arXiv.2504.13025, 10.1103/84jh-sx4m
Schmiedmayer B, Wolffs JW, de Wijs GA, Kentgens APM, Lahnsteiner J, Kresse G. Equivariant machine learning of electric field gradients-Predicting the quadrupolar coupling constant in the MAPbI3 phase transition. Journal of Chemical Physics. 2025 Dec 7;163(21):214110. doi: 10.1063/5.0301056
Varrassi L, Ellinger F, Flage-Larsen E, Wolloch M, Kresse G, Marzari N et al. Automated workflow for accurate high-throughput GW calculations using plane waves. npj Computational Materials. 2025 Nov 21;11(1):351. doi: 10.1038/s41524-025-01833-w
Wadhwa P, Schmid M, Kresse G. Machine learning study of surface reconstructions of the Cu2O(111) surface. Physical Review B. 2025 Nov 15;112:205420. doi: 10.48550/arXiv.2507.05026, 10.1103/sfjm-1gyr, 10.1103/sfjm-1gyr
Lechner P, Ganguly G, Sahre MJ, Kresse G, Dietschreit JCB, González L. Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters. Angewandte Chemie - International Edition. 2025 Oct 6;64(41):e202514014. Epub 2025. doi: 10.1002/anie.202514014
Merkel K, Dorfner MFX, Engel M, Kresse G, Ortmann F. Evaluating first-principles electron–phonon couplings: consistency across methods and implementations. JPhys Materials. 2025 Oct;8(4):045014. doi: 10.48550/arXiv.2507.20585, 10.1088/2515-7639/ae0ef1
Vijay S, Schlipf M, Miranda H, Karsai F, Kaltak M, Marsman M et al. Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation. Physical Review B. 2025 Jul 15;112(4):045409. doi: 10.48550/arXiv.2501.02435, 10.1103/cd6s-cdkf
Sukurma Z, Schlipf M, Kresse G. Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction. Journal of Chemical Theory and Computation. 2025 May 13;21(9):4481-4493. doi: 10.48550/arXiv.2501.12765, 10.1021/acs.jctc.5c00127
Cao Y, Wang J, Liu M, Liu Y, Ma H, Franchini C et al. Quantum Delocalization Enables Water Dissociation on Ru(0001). Physical Review Letters. 2025 May 2;134(17):178001. doi: 10.1103/PhysRevLett.134.178001
Moerman E, Miranda H, Gallo A, Irmler A, Schäfer T, Hummel F et al. Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B. 2025 Mar 15;111(12):L121202. doi: 10.48550/arXiv.2501.18667, 10.1103/PhysRevB.111.L121202
Romano S, Montero de Hijes P, Meier M, Kresse G, Franchini C, Dellago C. Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential. Journal of Chemical Theory and Computation. 2025 Feb 25;21(4):1951-1960. doi: 10.48550/arXiv.2408.11538, 10.1021/acs.jctc.4c01507
Unzog M, Tal A, Melo P, Senga R, Suenaga K, Pichler T et al. Core-hole induced misalignment between Van Hove singularities and K-edge fine structure in carbon nanotubes. Physical Review Research. 2025 Feb 18;7:013172. doi: 10.48550/arXiv.2409.17619, 10.1103/PhysRevResearch.7.013172
2024
Jinnouchi R, Karsai F, Kresse G. Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations. Chemical Science. 2024 Dec 23;16(5):2335-2343. Epub 2024 Dec 23. doi: 10.48550/arXiv.2409.11000, 10.1039/d4sc03378g
Faller C, Kaltak M, Kresse G. Density-based long-range electrostatic descriptors for machine learning force fields. Journal of Chemical Physics. 2024 Dec 7;161(21):214701. doi: 10.48550/arXiv.2406.17595, 10.1063/5.0245615
Montero de Hijes P, Dellago C, Jinnouchi R, Kresse G. Density isobar of water and melting temperature of ice: Assessing common density functionals. Journal of Chemical Physics. 2024 Oct 7;161(13):131102 . doi: 10.1063/5.0227514
Hütner JI, Conti A, Kugler D, Mittendorfer F, Kresse G, Schmid M et al. Stoichiometric reconstruction of the Al2O3(0001) surface. Science. 2024 Sept 13;385(6714):1241-1244. doi: 10.1126/science.adq4744
Schmiedmayer B, Kresse G. Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles. Journal of Chemical Physics. 2024 Aug 28;161(8):084703. doi: 10.48550/arXiv.2404.19674, 10.1063/5.0217243