Publications of Matthias Scheffler
All genres
Journal Article (580)
61.
Journal Article
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62.
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Zhang, I.Y., P. Rinke, and M. Scheffler: Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters 117 (13), 133002 (2016).
63.
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Atalla, V., I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke and M. Scheffler: Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Physical Review B 94 (3), 035140 (2016).
64.
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Zhang, I.Y., P. Rinke and M. Scheffler: Wave-function inspired density functional applied to the H2/H2+ challenge. New Journal of Physics 18 (7), 073026 (2016).
65.
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66.
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67.
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Chibani, W., X. Ren, M. Scheffler and P. Rinke: Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept. Physical Review B 93 (16), 165106 (2016).
68.
Journal Article
M. Scheffler, , , , , , A. Tkatchenko, , , , , , , and : Reproducibility in density functional theory calculations of solids. Science 351 (6280), 1415–1423 (2016).
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Journal Article
Casadei, M., X. Ren, P. Rinke, A. Rubio and M. Scheffler: Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization. Physical Review B 93 (7), 075153 (2016).
70.
Journal Article
F. Caruso, , X. Ren, M. Scheffler, , , , , , , , , and P. Rinke: GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation 11 (12), 5665–5687 (2015).
, 71.
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P. Rinke, V. Blum and M. Scheffler: Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach. Physical Review B 92 (19), 195134 (2015).
, , 72.
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I.Y. Zhang and M. Scheffler: Insight into organic reactions from the direct random phase approximation and its corrections. The Journal of Chemical Physics 143 (14), 144115 (2015).
, 73.
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Ihrig, A., J. Wieferink, I.Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler and V. Blum: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 17 (9), 093020 (2015).
74.
Journal Article
Ren, X., , F. Caruso, M. Scheffler and P. Rinke: Beyond the GW approximation: A second-order screened exchange correction. Physical Review B 92 (8), 081104(R) (2015).
75.
Journal Article
Levchenko, S.V., , J. Wieferink, P. Rinke, , M. Scheffler and : Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 192, 60–69 (2015).
76.
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Hofmann, O.T., P. Rinke, M. Scheffler and : Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. ACS Nano 9 (5), 5391–5404 (2015).
77.
Journal Article
Richter, N., F. Stavale, S.V. Levchenko, N. Nilius, H.-J. Freund and M. Scheffler: Defect complexes in Li-doped MgO. Physical Review B 91 (19), 195305 (2015).
78.
Journal Article
Knuth, F., C. Carbogno, V. Atalla, V. Blum and M. Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, 33–50 (2015).
79.
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H. Shang, , , , , , C. Carbogno, M. Scheffler, P. Rinke and : Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications 6 (4), 6901 (2015).
, 80.
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Nemec, L., F. Lazarevic, P. Rinke, M. Scheffler and V. Blum: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)−3C−SiC(1¯1¯1¯) reconstruction. Physical Review B 91 (16), 161408(R) (2015).