March 22, 2023
First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate
P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite
March 22, 2023
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses
A. Fiorentino and S. Baroni
March 22, 2023
Intrinsic Dimension Estimation for Discrete Metrics
I. Macocco, A. Glielmo, J. Grilli, and A. Laio
March 14, 2023
YAMBO SCHOOL: Ab initio many-body perturbation theory
Overview The aim of this school is to equip students with the essential knowledge, practical skills...
March 14, 2023
Euro HPC Summit 2023
The EuroHPC Summit 2023 will take place on 20-23 March 2023 in Gothenburg in Sweden. Further...
February 28, 2023
NANO COLLOQUIA 2023 - Exciton-phonon coupling: Theory and modelling from first principles
Thursday March 2, 2023 - 3pm ONSITE: S3 Seminar Room, third floor, Physics Department ONLINE: https...
February 28, 2023
Quantum Espresso Targeting Accelerators
Quantum Espresso Targeting Accelerators Training SISSA - Trieste (Italy) 27-28 Feb 2023 This...
February 24, 2023
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction Open Access
Y. G. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and. A. M. Popov
February 24, 2023
Quasiparticle Self-Consistent GW Study of Simple Metals
C. Friedrich, S. Blügel, and D. Nabok
February 24, 2023
First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2
H.-Y. Chen, D. Sangalli, and M. B ernardi
February 24, 2023
Electrical control of spin-polarized topological currents in monolayer WTe2
J. H. Garcia, J. You, M. García-Mota, P. Koval, P. Ordejón, R. Cuadrado, M. J. Verstraete, Z...
February 24, 2023
Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method
S. Baroni
February 24, 2023
Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)
M. Safari, E. Vesselli, S. De Gironcoli, and S. Baroni
February 23, 2023
Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, and M. Ceriotti
February 23, 2023
DADApy: Distance-based analysis of data-manifolds in Python
A. Glielmo, I. Macocco, D. Doimo, M. Carli, C. Zeni, R. Wild, M. d’Errico, A. Rodriguez, A. Laio
February 23, 2023
Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects
G. Y. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and A. M. Popov
February 21, 2023
Towards a new era of materials science: MaX develops advanced simulation software for powerful supercomputers
In January 2023 the European High Performance Computing Joint Undertaking ( EuroHPC JU ) launched...
February 17, 2023
OSSCAR, an open platform for collaborative development of computational tools for education in science
D. Du, T. J. Baird, S. Bonella, and G. Pizzi
February 17, 2023
UNIMORE: Università degli studi di Modena e Reggio Emilia
UNIMORE has a longstanding tradition (it was founded in 1175) and is considered one of the best universities in Italy for teaching and research.
February 17, 2023
CSIC: Spanish National Research Council
The Spanish National Research Council is the main agent responsible for implementing the Spanish System for Science, Technology and Innovation.
February 16, 2023
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov
February 16, 2023
Simulation of Tribological Properties of a Graphene Bilayer with Twisted Layers
Minkin, A.S., Lebedeva, I.V., Popov, A.M., Knizhnik, A.A.