Challenges for large scale simulation: general discussion

Autor: Weitao Yang, Tom J. P. Irons, Aurora Pribram-Jones, Kieron Burke, Duncan Gowland, Donald G. Truhlar, Michael F. Herbst, Pina Romaniello, Jack Wetherell, Christoph R. Jacob, Nikitas I. Gidopoulos, Jan Gerit Brandenburg, Ben Hourahine, Daniel J. Cole, Chris-Kriton Skylaris, Manasi R. Mulay, Katarzyna Pernal, Andreas Savin, Bartolomeo Civalleri, Dumitru Sirbu, Pierre François Loos, Matthew R. Ryder, Trygve Helgaker, Johannes Neugebauer, Nisha Mehta, Gábor Csányi, Grégoire David

Publikováno v: Faraday Discussions. 224:309-332

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c784062a52650c531944b03d5af96ce0
https://doi.org/10.1039/d0fd90024a

Accelerating the density-functional tight-binding method using graphical processing units

Autor: Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho

Publikováno v: The Journal of Chemical Physics. 158:084802

Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Two major computational bottlenecks of DFTB ground-state calculations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5e93b293c0b9f43294a9ff8178769b61
https://doi.org/10.1063/5.0130797

Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Autor: Thomas Frauenheim, Ben Hourahine, Hao Xu, Jin Gyu Park, Grigorii Drozdov, Traian Dumitrica, Rebekah Sweat

Publikováno v: Carbon. 143:786-792

Due to the inherent spatial and temporal limitations of atomistic modeling and the lack of efficient mesoscopic models, mesoscale simulation methods for guiding the development of super strong lightweight material systems comprising collapsed carbon

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8da430bb763b51bed3933f3a4527c3b
https://doi.org/10.1016/j.carbon.2018.11.068

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations

Autor: Franco P. Bonafé, Thomas Frauenheim, Carlos R. Medrano, Federico J. Hernández, Cristián G. Sánchez, Ben Hourahine, Bálint Aradi

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Theory and Computation

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the power of the a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de8586fee9db842b7bf55ea9b3494e4e
https://pubmed.ncbi.nlm.nih.gov/32511909

ELSI - An open infrastructure for electronic structure solvers

Autor: Ben Hourahine, William Dawson, Yingzhou Li, Murat Keçeli, Jonathan E. Moussa, Álvaro Vázquez-Mayagoitia, William P. Huhn, Jose E. Roman, Lin Lin, Jianfeng Lu, Victor Yu, Ville Havu, Volker Blum, Chao Yang, Carmen Campos, Raul Laasner, Alberto García, Weile Jia, Mathias Jacquelin

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousand

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92917d0a56e04c7e49c3dad9615ed56f
http://hdl.handle.net/10261/230343