Articles with public access mandates - Mauro Del BenLearn more
Available somewhere: 27
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 2020
Mandates: US Department of Energy, Swiss National Science Foundation, Natural Sciences …
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
M Del Ben, J Hutter, J VandeVondele
The Journal of chemical physics 143 (5), 2015
Mandates: Swiss National Science Foundation, European Commission
Large-scale cubic-scaling random phase approximation correlation energy calculations using a Gaussian basis
J Wilhelm, P Seewald, M Del Ben, J Hutter
Journal of chemical theory and computation 12 (12), 5851-5859, 2016
Mandates: Swiss National Science Foundation
Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach
M Del Ben, J Hutter, J VandeVondele
The Journal of chemical physics 143 (10), 2015
Mandates: Swiss National Science Foundation, European Commission
Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution
M Del Ben, O Schütt, T Wentz, P Messmer, J Hutter, J VandeVondele
Computer Physics Communications 187, 120-129, 2015
Mandates: US Department of Energy, European Commission
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder
TT Duignan, GK Schenter, JL Fulton, T Huthwelker, M Balasubramanian, ...
Physical Chemistry Chemical Physics 22 (19), 10641-10652, 2020
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Periodic MP2, RPA, and boundary condition assessment of hydrogen ordering in ice XV
M Del Ben, J VandeVondele, B Slater
The journal of physical chemistry letters 5 (23), 4122-4128, 2014
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Reproducibility in G0W0 calculations for solids
T Rangel, M Del Ben, D Varsano, G Antonius, F Bruneval, FH da Jornada, ...
Computer Physics Communications 255, 107242, 2020
Mandates: US Department of Energy, National Fund for Scientific Research, Belgium …
Large-scale GW calculations on pre-exascale HPC systems
M Del Ben, FH da Jornada, A Canning, N Wichmann, K Raman, ...
Computer Physics Communications 235, 187-195, 2019
Mandates: US Department of Energy
Screening of excitons by organic cations in quasi-two-dimensional organic–inorganic lead-halide perovskites
MR Filip, DY Qiu, M Del Ben, JB Neaton
Nano letters 22 (12), 4870-4878, 2022
Mandates: US Department of Energy, UK Engineering and Physical Sciences Research …
Accelerating large-scale excited-state GW calculations on leadership HPC systems
M Del Ben, C Yang, Z Li, FH da Jornada, SG Louie, J Deslippe
SC20: International Conference for High Performance Computing, Networking …, 2020
Mandates: US Department of Energy
Static subspace approximation for the evaluation of quasiparticle energies within a sum-over-bands approach
M Del Ben, FH da Jornada, G Antonius, T Rangel, SG Louie, J Deslippe, ...
Physical Review B 99 (12), 125128, 2019
Mandates: US Department of Energy
Outcomes of openMP hackathon: openMP application experiences with the offloading model (part II)
B Chapman, B Pham, C Yang, C Daley, C Bertoni, D Kulkarni, ...
OpenMP: Enabling Massive Node-Level Parallelism: 17th International Workshop …, 2021
Mandates: US Department of Energy
Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package
K Hanasaki, ZA Ali, M Choi, M Del Ben, BM Wong
Journal of Computational Chemistry 44 (9), 980-987, 2023
Mandates: US Department of Energy
Quasiparticle energies and optical excitations of 3C-SiC divacancy from and plus Bethe-Salpeter equation calculations
W Gao, FH da Jornada, M Del Ben, J Deslippe, SG Louie, ...
Physical Review Materials 6 (3), 036201, 2022
Mandates: US Department of Energy, National Natural Science Foundation of China
Impact of solvation on the GW quasiparticle spectra of molecules
JM Clary, M Del Ben, R Sundararaman, D Vigil-Fowler
Journal of Applied Physics 134 (8), 2023
Mandates: US Department of Energy
Electron/hole mobilities of periodic dna and nucleobase structures from large-scale dft calculations
H Kwon, A Kumar, M Del Ben, BM Wong
The Journal of Physical Chemistry B 127 (26), 5755-5763, 2023
Mandates: US Department of Energy
Outcomes of OpenMP Hackathon: OpenMP Application Experiences with the Offloading Mode
S Pophale, D Oryspayev, B Chapman, B Pham, C Yang, C Daley, ...
Brookhaven National Lab.(BNL), Upton, NY (United States), 2021
Mandates: US Department of Energy
Picosecond Absorption Spectroscopy of Excited States in with and without Dopant and Codopant
P Li, S Gridin, KB Ucer, RT Williams, M Del Ben, A Canning, F Moretti, ...
Physical Review Applied 12 (1), 014035, 2019
Mandates: US Department of Energy
Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids
AM Alvertis, A Champagne, M Del Ben, FH da Jornada, DY Qiu, MR Filip, ...
Physical Review B 108 (23), 235117, 2023
Mandates: US National Science Foundation, US Department of Energy, UK Engineering and …
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