Veröffentlichungen "Aschebrock, Thilo"

2024

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
Balancing the Contributions to the Gradient Expansion : Accurate Binding and Band Gaps with a Nonempirical Meta-GGA.
In: Physical Review Letters. Bd. 133 (2024) Heft 13 . - 136402.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.133.136402

2023

Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 23 . - 234107.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0173776

Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 12 . - 124117.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0167972

Lebeda, Timo ; Aschebrock, Thilo ; Sun, Jianwei ; Leppert, Linn ; Kümmel, Stephan:
Right band gaps for the right reason at low computational cost with a meta-GGA.
In: Physical Review Materials. Bd. 7 (2023) Heft 9 . - 093803.
ISSN 2475-9953
DOI: https://doi.org/10.1103/PhysRevMaterials.7.093803

2022

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation.
In: Physical Review Research. Bd. 4 (2022) Heft 2 . - 023061.
ISSN 2643-1564
DOI: https://doi.org/10.1103/PhysRevResearch.4.023061

2019

Aschebrock, Thilo ; Kümmel, Stephan:
Exploring local range separation : The role of spin scaling and one-electron self-interaction.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 15 . - 154108.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5121731

Aschebrock, Thilo ; Kümmel, Stephan:
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation.
In: Physical Review Research. Bd. 1 (2019) Heft 3 . - 033082.
ISSN 2643-1564
DOI: https://doi.org/10.1103/PhysRevResearch.1.033082

Aschebrock, Thilo:
Ultranonlocality in Density Functional Theory.
Bayreuth , 2019 . - x, 153 S.
( Dissertation, 2019 , Universität Bayreuth, Fakultät für Mathematik, Physik und Informatik)
DOI: https://doi.org/10.15495/EPub_UBT_00004561

2017

Aschebrock, Thilo ; Armiento, Rickard ; Kümmel, Stephan:
Challenges for semilocal density functionals with asymptotically nonvanishing potentials.
In: Physical Review B. Bd. 96 (2017) Heft 7 . - 075140.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.96.075140

Aschebrock, Thilo ; Armiento, Rickard ; Kümmel, Stephan:
Orbital nodal surfaces : Topological challenges for density functionals.
In: Physical Review B. Bd. 95 (2017) Heft 24 . - 245118.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.95.245118