Challenges for large scale simulation: general discussion

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

doi:10.1039/D0FD90024A

Challenges for large scale simulation: general discussion

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

Physics

Research output: Contribution to journal › Comment/debate › peer-review

2 Citations (Scopus)

Original language	English
Pages (from-to)	309-332
Number of pages	24
Journal	Faraday Discussions
Volume	224
Early online date	23 Nov 2020
DOIs	https://doi.org/10.1039/D0FD90024A
Publication status	Published - 1 Dec 2020

Keywords

Broken-Symmetry dterminant
large scale simulation
verdazyl radical dimers

Access to Document

10.1039/D0FD90024A

Cite this

Brandenburg, J. G., Burke, K., Civalleri, B., Cole, D. J., Csányi, G., David, G., Gidopoulos, N. I., Gowland, D., Helgaker, T., Herbst, M. F., Hourahine, B., Irons, T. JP., Jacob, C. R., Loos, P-F., Mehta, N., Mulay, M. R., Neugebauer, J., Pernal, K., Pribram-Jones, A., ... Yang, W. (2020). Challenges for large scale simulation: general discussion. Faraday Discussions, 224, 309-332. https://doi.org/10.1039/D0FD90024A

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keywords = "Broken-Symmetry dterminant, large scale simulation, verdazyl radical dimers",

author = "Brandenburg, {Jan Gerit} and Kieron Burke and Bartolomeo Civalleri and Cole, {Daniel J} and G{\'a}bor Cs{\'a}nyi and Gr{\'e}goire David and Gidopoulos, {Nikitas I} and Duncan Gowland and Trygve Helgaker and Herbst, {Michael F} and Ben Hourahine and Irons, {Tom JP} and Jacob, {Christoph R} and Pierre-Fran{\c c}ois Loos and Nisha Mehta and Mulay, {Manasi R} and Johannes Neugebauer and Katarzyna Pernal and Aurora Pribram-Jones and Pina Romaniello and Ryder, {Matthew R} and Andreas Savin and Dumitru Sirbu and Chris-Kriton Skylaris and Truhlar, {Donald G} and Jack Wetherell and Weitao Yang",

year = "2020",

month = dec,

day = "1",

doi = "10.1039/D0FD90024A",

language = "English",

volume = "224",

pages = "309--332",

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Brandenburg, JG, Burke, K, Civalleri, B, Cole, DJ, Csányi, G, David, G, Gidopoulos, NI, Gowland, D, Helgaker, T, Herbst, MF, Hourahine, B, Irons, TJP, Jacob, CR, Loos, P-F, Mehta, N, Mulay, MR, Neugebauer, J, Pernal, K, Pribram-Jones, A, Romaniello, P, Ryder, MR, Savin, A, Sirbu, D, Skylaris, C-K, Truhlar, DG, Wetherell, J & Yang, W 2020, 'Challenges for large scale simulation: general discussion', Faraday Discussions, vol. 224, pp. 309-332. https://doi.org/10.1039/D0FD90024A

TY - JOUR

T1 - Challenges for large scale simulation

T2 - general discussion

AU - Brandenburg, Jan Gerit

AU - Burke, Kieron

AU - Civalleri, Bartolomeo

AU - Cole, Daniel J

AU - Csányi, Gábor

AU - David, Grégoire

AU - Gidopoulos, Nikitas I

AU - Gowland, Duncan

AU - Helgaker, Trygve

AU - Herbst, Michael F

AU - Hourahine, Ben

AU - Irons, Tom JP

AU - Jacob, Christoph R

AU - Loos, Pierre-François

AU - Mehta, Nisha

AU - Mulay, Manasi R

AU - Neugebauer, Johannes

AU - Pernal, Katarzyna

AU - Pribram-Jones, Aurora

AU - Romaniello, Pina

AU - Ryder, Matthew R

AU - Savin, Andreas

AU - Sirbu, Dumitru

AU - Skylaris, Chris-Kriton

AU - Truhlar, Donald G

AU - Wetherell, Jack

AU - Yang, Weitao

PY - 2020/12/1

Y1 - 2020/12/1

KW - Broken-Symmetry dterminant

KW - large scale simulation

KW - verdazyl radical dimers

U2 - 10.1039/D0FD90024A

DO - 10.1039/D0FD90024A

M3 - Comment/debate

SN - 1359-6640

VL - 224

SP - 309

EP - 332

JO - Faraday Discussions

JF - Faraday Discussions

ER -