Concept

Sinusoidal plane wave

Publications associées (29)

The ONETEP linear-scaling density functional theory program

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

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

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

Joint Estimation Of The Room Geometry And Modes With Compressed Sensing

Pierre Vandergheynst, Hervé Lissek, Helena Peic Tukuljac, Vu Thach Pham

Acoustical behavior of a room for a given position of microphone and sound source is usually described using the room impulse response. If we rely on the standard uniform sampling, the estimation of room impulse response for arbitrary positions in the room ...

IEEE2018

Mask-aligner Talbot lithography using a 193 nm CW light source

Toralf Scharf, Wilfried Noell, Raoul Kirner

We present and discuss Talbot mask-aligner lithography, relying on a continuous wave laser emitting at 193nm for the illumination. In this source, a diode laser at 772nm is amplified by a tapered amplifier in master-oscillator power-amplifier configuration ...

2018

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Out-of-plane instability of thin reinforced concrete walls under seismic loading

Angelica Rosso

Out of plane instability of reinforced concrete walls is a failure mechanism observed rather recently following the earthquakes in Chile (2010) and New Zealand (2011). Global out of plane instability is a phenomenon that may occur in thin walls, subjected ...

EPFL2018