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Related publications (7)

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

Distributed Learning in Non-Convex Environments-Part II: Polynomial Escape From Saddle-Points

Ali H. Sayed, Stefan Vlaski

The diffusion strategy for distributed learning from streaming data employs local stochastic gradient updates along with exchange of iterates over neighborhoods. In Part I [3] of this work we established that agents cluster around a network centroid and pr ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2021

On The Heat Transfer Of Holographic Type In Nanostructures

Maria-Alexandra Paun

Assimilating any nanostructure with a fractal, in the most general Mandelbrot's sense, non - differentiable behaviors in their dynamics on the heat transfer phenomena are analyzed. As such, nanostructure dynamics on the heat transfer in the form of Schrodi ...

UNIV POLITEHNICA BUCHAREST, SCI BULL2020

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Luca Binci, Francesco Aquilante

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

Polynomial Escape-Time From Saddle Points In Distributed Non-Convex Optimization

Ali H. Sayed, Stefan Vlaski

The diffusion strategy for distributed learning from streaming data employs local stochastic gradient updates along with exchange of iterates over neighborhoods. In this work we establish that agents cluster around a network centroid in the mean-fourth sen ...

IEEE2019

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Ulrich Aschauer

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

Hydration and structure development of ternary binder system as used in self-levelling compounds

Julien Kighelman

Self-levelling flooring compounds (SLC) are applied in thin layers (less than 1cm) to level floors before further finishing cover such as parquet or plastic cover. They are composed of a ternary binder system based on Portland cement (PC), calcium aluminat ...

EPFL2007