ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

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Publications associées (32)

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

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Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Unraveling the Effect of the Chemical and Structural Composition of ZnxNi1-xFe2O4 on the Electron Transfer at the Electrochemical Interface

Sandro Carrara, Mallikarjun Madagalam

In order to deepen the understanding of the role of transition metal oxides in electron transfer at the electrochemical interface, the performance of ZnxNi1-xFe2O4 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) nanomaterials in electrochemical sensing is studied. Nanomate ...

WILEY2023

A low-temperature prismatic slip instability in Mg understood using machine learning potentials

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Prismatic slip in magnesium at temperatures T

PERGAMON-ELSEVIER SCIENCE LTD2023

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

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 SOC2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Puck Elisabeth van Gerwen, Sergio Vela Llausi, Simone Gallarati, Rubén Laplaza Solanas

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

A concept for the extraction of the most refractory elements at CERN-ISOLDE as carbonyl complex ions

João Pedro Fernandes Pinto Ramos

We introduce a novel thick-target concept tailored to the extraction of refractory 4d and 5d transition metal radionuclides of molybdenum, technetium, ruthenium and tungsten for radioactive ion beam production. Despite the more than 60-year old history of ...

2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli, Vladimir N. Strocov

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

WILEY2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

cell2mol: encoding chemistry to interpret crystallographic data

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Yuri Cho, Rubén Laplaza Solanas

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

Co(III) carboxamide complexes as electrocatalysts for water splitting

Kurt Schenk, Farzaneh Fadaei Tirani

Water splitting is a promising approach for storing intermittent renewable energies, such as sunlight in the clean chemical bonds as a hydrogen fuel. Two water-soluble octahedral cobalt (III) complexes, [Co(bpb)(OAc)(H2O)], 1, (bpb(2-) = N,N' -bis[(2-pyrid ...

PERGAMON-ELSEVIER SCIENCE LTD2022

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