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Concept

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Publications associées (31)

Magnons, worms and nanogratings in artificial magnetic quasicrystals

Sho Watanabe

Magnons (spin waves, SWs) are elementary spin excitations in magnetically ordered materials. They are the promising quanta for the transmission and processing of information. Magnons can be coupled to the electromagnetic waves utilized for the wireless com ...

EPFL2021

Frequency dependence in GW made simple using a multipole approximation

Tommaso Chiarotti

In the GW approximation, the screened interaction W is a nonlocal and dynamical potential that usually has a complex frequency dependence. A full description of such a dependence is possible but often computationally demanding. For this reason, it is still ...

AMER PHYSICAL SOC2021

Computer generated optical volume elements by additive manufacturing

Demetri Psaltis, Christophe Moser, Eirini Kakkava, Niyazi Ulas Dinç, Joowon Lim

Computer generated optical volume elements have been investigated for information storage, spectral filtering, and imaging applications. Advancements in additive manufacturing (3D printing) allow the fabrication of multilayered diffractive volume elements ...

2020

Quantum ESPRESSO toward the exascale

Nicola Marzari, Iurii Timrov

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, ...

AMER INST PHYSICS2020

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

Influence of anisotropy, tilt and pairing of Weyl nodes: the Weyl semimetals TaAs, TaP, NbAs and NbP star

Davide Grassano

By means of ab initio band structure methods and model Hamiltonians we investigate the electronic, spin and topological properties of four monopnictides crystallizing in bct structure. We show that the Weyl bands around a WP W1 or W2 possess a strong aniso ...

EDP Sciences, Springer2020

Near-field phase profile and far-field contrast modulation for micro-lens arrays at the refraction limit

Toralf Scharf, Maryam Yousefi

We investigate the far-field pattern generation for a micro-lens array (MLA) illuminated under different conditions. Plane wave and Gaussian beam illumination are considered for an MLA with a small diameter of 27 microns and 30 microns period. At these dim ...

2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The calculation of electron correlation is vital for the description of atomistic phenomena in physics, chemistry, and biology. However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set ...

AMER CHEMICAL SOC2020

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Ursula Röthlisberger, Martin Peter Bircher, Pablo Lopez Tarifa

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019