Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

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Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Data-driven 1D wave propagation for site response analysis

Jean-François Molinari, Antonio Joaquin Garcia Suarez, Sacha Zenon Wattel

Prediction of ground motion triggered by earthquakes is a prime concern for both the seismology community and geotechnical earthquake engineering one. The subfield occupied with such a problem is termed site response analysis (SRA), its one-dimensional fla ...

WILEY2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical Soc2023

Maple leaf antiferromagnet in a magnetic field

Frédéric Mila, Ronny Thomale, Pratyay Ghosh

We analyze the quantum antiferromagnet on the maple leaf lattice in the presence of a magnetic field. Starting from its exact dimer ground state and for a magnetic field strength of the order of the local dimer spin-exchange coupling, we perform a strong-c ...

Amer Physical Soc2023

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Kevin Rossi

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

HP - 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 ...

ELSEVIER2022

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

Label-Free C-Reactive Protein Si Nanowire FET Sensor Arrays With Super-Nernstian Back-Gate Operation

Mihai Adrian Ionescu, Luca Capua, Yann Christophe Sprunger, Felix Risch

We present a CMOS-compatible double gate and label-free C-reactive protein (CRP) sensor, based on silicon on insulator (SOI) silicon nanowires arrays. We exploit a reference subtracted detection method and a super-Nernstian internal amplification given by ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2022

Mesh d-refinement: a data-based computational framework to account for complex material response

Jean-François Molinari, Antonio Joaquin Garcia Suarez, Sacha Zenon Wattel

Model-free data-driven computational mechanics (DDCM) is a new paradigm for simulations in solid mechanics. The modeling step associated to the definition of a material constitutive law is circumvented through the introduction of an abstract phase space in ...

2023