E-LIB Suche - Ergebnisse für: Grüneis, Andreas

1

Coupled cluster finite temperature simulations of periodic ..:

Herzog, Basile ; Gallo, Alejandro ; Hummel, Felix...
npj Computational Materials. 10 (2024) 1 - p. , 2024

2

Coupled-cluster treatment of complex open-shell systems: th..:

Alessio, Maristella ; Paran, Garrette Pauley ; Utku, Cansu..
Physical Chemistry Chemical Physics. 26 (2024) 24 - p. 17028-17041 , 2024

Link: https://doi.org/10.1039/..

3

Sampling the reciprocal Coulomb potential in finite anisotr..:

Schäfer, Tobias ; Van Benschoten, William Z. ; Shepherd, James J..
The Journal of Chemical Physics. 160 (2024) 5 - p. , 2024

Link: https://doi.org/10.1063/..

4

Phaseless auxiliary field quantum Monte Carlo with projecto..:

Taheridehkordi, Amir ; Schlipf, Martin ; Sukurma, Zoran...
The Journal of Chemical Physics. 159 (2023) 4 - p. , 2023

Link: https://doi.org/10.1063/..

5

Many-Body Methods for Surface Chemistry Come of Age: Achiev..:

Shi, Benjamin X. ; Zen, Andrea ; Kapil, Venkat...
Journal of the American Chemical Society. 145 (2023) 46 - p. 25372-25381 , 2023

Link: https://doi.org/10.1021/..

6

Averting the Infrared Catastrophe in the Gold Standard of Q..:

Masios, Nikolaos ; Irmler, Andreas ; Schäfer, Tobias.
Physical Review Letters. 131 (2023) 18 - p. , 2023

Link: https://doi.org/10.1103/..

7

Optimizing Distributed Tensor Contractions Using Node-Aware..:

, In: Euro-Par 2023: Parallel Processing; Lecture Notes in Computer Science,

Irmler, Andreas ; Kanakagiri, Raghavendra ; Ohlmann, Sebastian T... - p. 710-724 , 2023

Link: https://doi.org/10.1007/..

8

Beyond GGA total energies for solids and surfaces:

Zen, Andrea ; Grüneis, Andreas ; Alfè, Dario.
The Journal of Chemical Physics. 157 (2022) 5 - p. , 2022

Link: https://doi.org/10.1063/..

9

Interface to high-performance periodic coupled-clustertheor..:

Moerman, Evgeny ; Hummel, Felix ; Grüneis, Andreas..
Journal of Open Source Software. 7 (2022) 74 - p. 4040 , 2022

Link: https://doi.org/10.21105..

10

Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotop..:

Pimon, Martin ; Grüneis, Andreas ; Mohn, Peter.
Crystals. 12 (2022) 8 - p. 1128 , 2022

Link: https://doi.org/10.3390/..

11

A periodic equation-of-motion coupled-cluster implementatio..:

Gallo, Alejandro ; Hummel, Felix ; Irmler, Andreas.
The Journal of Chemical Physics. 154 (2021) 6 - p. , 2021

Link: https://doi.org/10.1063/..

12

A shortcut to the thermodynamic limit for quantum many-body..:

Mihm, Tina N. ; Schäfer, Tobias ; Ramadugu, Sai Kumar...
Nature Computational Science. 1 (2021) 12 - p. 801-808 , 2021

Link: https://doi.org/10.1038/..

13

Local embedding of coupled cluster theory into the random p..:

Schäfer, Tobias ; Libisch, Florian ; Kresse, Georg.
The Journal of Chemical Physics. 154 (2021) 1 - p. , 2021

Link: https://doi.org/10.1063/..

14

Focal-point approach with pair-specific cusp correction for..:

Irmler, Andreas ; Gallo, Alejandro ; Grüneis, Andreas
The Journal of Chemical Physics. 154 (2021) 23 - p. , 2021

Link: https://doi.org/10.1063/..

15

Driven electronic bridge processes via defect states in Th2..:

Nickerson, Brenden S. ; Pimon, Martin ; Bilous, Pavlo V....
Physical Review A. 103 (2021) 5 - p. , 2021

Link: https://doi.org/10.1103/..