Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR
Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR
C.-R. Gerhorst, A. Neukirchen, D. A. Klüppelberg, G. Bihlmayer, M. Betzinger, G. Michalicek, D. Wortmann, and S. Blügel
Electron. Struct. 6, 017001 (2024) DOI:10.1088/2516-1075/ad1614
The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing
The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing
I. Mas Magre, R. Grima Torres, J. M. Cela Espín, and J. J. Gutiérrez Moreno
Open Res Europe 2024, 4:35 (2024) DOI:10.12688/openreseurope.16920.2
Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code
Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code
R. Reho, N. Wittemeier, A.H. Kole, O. Ordejon, and Z. Zanolli
Phys. Rev. B 110, 094109 (2024) DOI:10.1103/PhysRevB.110.134505
High-temperature and high-pressure thermoelasticity of hcp metals from ab initio quasiharmonic free energy calculations: The beryllium case
High-temperature and high-pressure thermoelasticity of hcp metals from ab initio quasiharmonic free energy calculations: The beryllium case
X. Gong and A. Dal Corso
Phys. Rev. B 110, 094109 (2024) DOI:10.1103/PhysRevB.110.094109
Thermal transport of glasses via machine learning driven simulations
Thermal transport of glasses via machine learning driven simulations
P. Pegolo and F. Grasselli
Front. Mater., Sec. Ceramics and Glass, 11 (2024) DOI: 10.3389/fmats.2024.1369034
Quantum ESPRESSO towards performance portability: GPU offload with OpenMP
Quantum ESPRESSO towards performance portability: GPU offload with OpenMP
F. Ferrari Ruffino, L. Bellentani, G. Rossi, F. Affinito, S. Baroni, O. Baseggio, P. Delugas, P. Giannozzi, J. Kurzak, Y. Luog, O. O’Reilly, S. Orlandini, and I. Carnimeo
Procedia Computer Science, 240 (2024) DOI: 10.12688/openreseurope.16920.2
Co-designing ab initio electronic structure methods on a RISC-V vector architecture
Co-designing ab initio electronic structure methods on a RISC-V vector architecture
R. Grima Torres, P. Vizcaíno, F. Mantovani, and J. J. Gutiérrez Moreno
Open Res Europe 2024, 4:165 (2024) DOI: 10.12688/openreseurope.18321.1
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
X. Gong and A. Del Corso
J. Chem. Phys. 160, 244703 (2024) DOI: 10.1063/5.0212162
Pressure and temperature dependent ab-initio quasi-harmonic thermoelastic properties of tungsten
Pressure and temperature dependent ab-initio quasi-harmonic thermoelastic properties of tungsten
X. Gong and A. Del Corso
J. Phys.: Condens. Matter 36, 285702 (2024) DOI: 10.1088/1361-648X/ad3ac3
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
C. Malosso, N. Manko, M. G. Izzo, S. Baroni, and A. Hassanali
PNAS, 121 (32) e2407295121 (2024) DOI: 10.1073/pnas.2407295121