Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Mauro Del Ben"'
First-principles calculations for electrochemistry require accurate treatment of both electronic structure and solvation. The perturbative GW approximation starting from density functional theory (DFT) calculations accurately models materials systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ede5f0056b95d1a76b917d7bdde61c4f
https://doi.org/10.26434/chemrxiv-2023-6zlbh
https://doi.org/10.26434/chemrxiv-2023-6zlbh
Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations
Electron/hole transfer mechanisms in DNA and polynucleotide structures continue to garner considerable interest as emerging charge-transport systems and molecular electronics. To shed mechanistic insight into these electronic properties, we carried o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::760679085864741858a89d0e25e57ddf
https://doi.org/10.26434/chemrxiv-2023-p269z
https://doi.org/10.26434/chemrxiv-2023-p269z
Publikováno v:
Journal of Computational Chemistry. 44
Publikováno v:
Journal of computational chemistryREFERENCES.
We present a new implementation of real-time time-dependent density functional theory (RT-TDDFT) for calculating excited-state dynamics of periodic systems in the open-source Python-based PySCF software package. Our implementation uses Gaussian basis
Publikováno v:
Nano letters, vol 22, iss 12
Interlayer organic cations in quasi-two-dimensional halide perovskites are a versatile tuning vehicle for the optoelectronic properties of these complex systems, but chemical intuition for this design route is yet to be established. Here, we use dens
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac90ca9821f51b33785d6b9a608627a0
https://ora.ox.ac.uk/objects/uuid:408f301c-233a-4b5c-9ba3-c712e814d183
https://ora.ox.ac.uk/objects/uuid:408f301c-233a-4b5c-9ba3-c712e814d183
Autor:
Weiwei Gao, Felipe H. da Jornada, Mauro Del Ben, Jack Deslippe, Steven G. Louie, James R. Chelikowsky
Publikováno v:
Physical Review Materials. 6
Autor:
Nathan Wichmann, Andrew Canning, Karthik Raman, Steven G. Louie, Ruchira Sasanka, Jack Deslippe, Mauro Del Ben, Felipe H. da Jornada, Chao Yang
Publikováno v:
Computer Physics Communications. 235:187-195
The ab initio GW approach is a rigorous Green’s-function-based framework that can be employed to compute electronic excitation properties of a wide variety of materials such as extended systems, molecules, as well as confined and nanostructured mat
Autor:
Melisa Alkan, Keren Zhou, Christopher S. Daley, William Huhn, Swaroop Pophale, Michael Kruse, Ed D'Azevedo, Charlene Yang, Meifeng Lin, Mauro Del Ben, Dhruva Kulkarni, Paul Lin, Mark S. Gordon, Barbara Chapman, Peng Xu, Vivek S. Kale, Johannes Doerfert, Pui-Kuen Yeung, Oscar Hernandez, Tosaporn Sattasathuchana, Colleen Bertoni, Kiran Ravikumar, Dossay Oryspayev, Yun He, Buu Pham
Publikováno v:
OpenMP: Enabling Massive Node-Level Parallelism ISBN: 9783030852610
IWOMP
DOE / OSTI
IWOMP
DOE / OSTI
This paper reports on experiences gained and practices adopted when using the latest features of OpenMP to port a variety of HPC applications and mini-apps based on different computational motifs (BerkeleyGW, WDMApp/XGC, GAMESS, GESTS, and GridMini)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::368934e119a5794f2b8e621a2934667d
https://doi.org/10.1007/978-3-030-85262-7_5
https://doi.org/10.1007/978-3-030-85262-7_5
Autor:
Jack Deslippe, Steven G. Louie, Zhenglu Li, Charlene Yang, Mauro Del Ben, Felipe H. da Jornada
Publikováno v:
SC
Large-scale GW calculations are the state-of-the-art approach to accurately describe many-body excited-state phenomena in complex materials. This is critical for novel device design but due to their extremely high computational cost, these calculatio
Autor:
Xiu Song Zhao, Thomas Huthwelker, Christopher J. Mundy, Jürg Hutter, Timothy T. Duignan, Mauro Del Ben, Gregory K. Schenter, Mahalingam Balasubramanian, John L. Fulton, Mirza Galib, Jan Wilhelm, Marcel D. Baer
The ability to reproduce the experimental structure of water around the sodium and potassium ions is a key test of the quality of interaction potentials due to the central importance of these ions in a wide range of important phenomena. Here, we simu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5363b44cb5bb83f704c78b505f9f6c14
https://www.zora.uzh.ch/id/eprint/183016/
https://www.zora.uzh.ch/id/eprint/183016/