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

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A Correlation-Based Electromagnetic Time Reversal Technique to Locate Indoor Transient Radiation Sources

Farhad Rachidi-Haeri, Marcos Rubinstein, Zhaoyang Wang, Qi Li

To overcome the multipath interference in locating transient electromagnetic (EM) radiation sources in an indoor environment, we propose a criterion that calculates the correlation between back-propagated signals from observation points, to be used in EM t ...

Institute of Electrical and Electronics Engineers2021

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Daniil Yevtushynsky

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

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

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

Bistable nanomagnet as programmable phase inverter for spin waves

Dirk Grundler, Korbinian Baumgärtl

To realize spin wave logic gates, programmable phase inverters are essential. We image using phase-resolved Brillouin light scattering microscopy propagating spin waves in a one-dimensional magnonic crystal consisting of dipolarly coupled magnetic nanostri ...

AIP American Institute of Physics2021

Reduced basis methods for numerical room acoustic simulations with parametrized boundaries

Jan Sickmann Hesthaven

The use of model-based numerical simulations of wave propagation in rooms for engineering applications requires that acoustic conditions for multiple parameters are evaluated iteratively, which is computationally expensive. We present a reduced basis metho ...

ACOUSTICAL SOC AMER AMER INST PHYSICS2022

Atomic layer deposition of Ni and Ni80Fe20 for tubular spin-wave nanocavities

Maria Carmen Giordano

Magnetic thin films and magnetic nanostructures have become essential components of modern technological applications. Modern branches of magnetisms focus on spin-charge coupling (spintronics) and the collective excitation of spin waves in magnetically ord ...

EPFL2021

Compressed sensing (CS) MP2RAGE versus standard MPRAGE: A of derived brain volume measurements

Tobias Kober, Tom Hilbert, Gian Franco Piredda

Purpose: T1 Magnetization Prepared Two Rapid Acquisition Gradient Echo (MP2RAGE) with compress sensing (CS) has been proposed as an improvement of the standard MPRAGE sequence with multiple advantages including reduced acquisition time needed to provide a ...

ELSEVIER SCI LTD2022

Nonlinear Inverse Problems in Quantitative Phase Imaging

Thanh-An Michel Pham

The topic of this thesis is the development of new algorithmic reconstruction methods for quantitative phase imaging (QPI). In the past decade, advanced QPI has emerged as a valuable tool to study label-free biological samples and uncover their 3D structur ...

EPFL2022

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