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PRN-MARVEL - Gestion
CentrePublications associées (137)
Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials
The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...
College Pk2023AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials
Nicola Marzari, Sokseiha Muy, Conrad Johnston
Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...
IOP Publishing Ltd2023Automated mixing of maximally localized Wannier functions into target manifolds
Nicola Marzari, Giovanni Pizzi, Junfeng Qiao
Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...
Berlin2023X-HEEP Poster - EcoCloud Event 2023
David Atienza Alonso, Miguel Peon Quiros, Simone Machetti, Pasquale Davide Schiavone
In this work, we present eXtendible Heterogeneous Energy-Efficient Platform (X-HEEP), an open-source, configurable, and extendible RISC-V microcontroller to support the integration of ultra-low-power edge accelerators natively. ...
2023Open-Source Software Adoption in Academic Libraries: An Inevitable Path Forward
Academic libraries are dynamic entities, constantly evolving to meet the changing needs of students, researchers, professors, and the broader academic community. As a Research Data Management Specialist at EPFL and ex researcher, I have observed the transf ...
2023Multiparty Homomorphic Encryption: from Theory to Practice
Multiparty homomorphic encryption (MHE) enables a group of parties to encrypt data in a way that (i) enables the evaluation of functions directly over its ciphertexts and (ii) enforces a joint cryptographic access-control over the underlying data.By extend ...
EPFL2023Expansion of the Materials Cloud 2D Database
Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Davide Campi, Nicolas Frank Mounet
Two-dimensional(2D) materials are among the most promising candidatesfor beyond-silicon electronic, optoelectronic, and quantum computingapplications. Recently, their recognized importance sparked a pushto discover and characterize novel 2D materials. With ...
AMER CHEMICAL SOC2023HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
ELSEVIER2022Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...
AMER CHEMICAL SOC2022Microscopic picture of paraelectric perovskites from structural prototypes
Nicola Marzari, Giovanni Pizzi, Michele Kotiuga, Boris Kozinsky
We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...
AMER PHYSICAL SOC2022