April 13, 2022
Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides
M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini
April 13, 2022
Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene
M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y...
April 13, 2022
Excitonic effects in graphene-like C3N
M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano
April 11, 2022
Co-Design for HPC in Computational Materials and Molecular Science
The Workshop on HPC (High Performance Computing) Co-design in Computational Materials and Molecular...
April 7, 2022
Efficient hot-carrier dynamics in near-infrared photocatalytic metals
C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha
April 7, 2022
Efficient hot-carrier dynamics in near-infrared photocatalytic metals
Photoexcited metals can produce highly energetic hot carriers whose controlled generation and...
March 29, 2022
Microscopic picture of paraelectric perovskites from structural prototypes
The authors highlight with first-principles molecular dynamics the persistence of intrinsic ⟨111⟩...
March 29, 2022
Microscopic picture of paraelectric perovskites from structural prototypes
Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, and Giovanni Pizzi
March 29, 2022
Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials
Dynamical potentials appear in many advanced electronic-structure methods, including self-energies...
March 23, 2022
Excitonic effects in graphene-like C3N
M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano
March 23, 2022
Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments
D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I...
March 23, 2022
Excitonic effects in graphene-like C3N
Monolayer C3N is an emerging two-dimensional indirect band gap semiconductor with interesting...
March 23, 2022
Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments
The authors present a combined theoretical and experimental study of the electronic structure of...
March 22, 2022
Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets
Virtual materials design requires not only the simulation of a huge number of systems, but also of...
March 21, 2022
Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets
M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann
March 16, 2022
Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene
M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y...
March 16, 2022
Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene
Conversion of free-standing graphene into pure graphane─where each C atom is sp 3 bound to a...
March 14, 2022
Evidence for equilibrium exciton condensation in monolayer WTe2
B. Sun, W. Zhao, T. Palomaki, Z. Fei, E. Runburg , P. Malinowski, X. Huang, J. Cenker, Y-T. Cui, J...
March 10, 2022
MaX at EuroHPC Summit Week 2022 in Paris
The EuroHPC Summit Week (EHPCSW) 2022 will take place in person from 22nd to 24th of March in Paris...
March 2, 2022
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Thermal transport in Solid State Electrolytes (SSEs) is of paramount importance for the industrial...
February 23, 2022
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
February 22, 2022
Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4
Bogdan Guster, Miguel Pruneda, Pablo Ordejón, and Enric Canadell