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

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Functional estimation of anisotropic covariance and autocovariance operators on the sphere

Victor Panaretos, Matthieu Martin Jean-André Simeoni, Julien René Pierre Fageot, Alessia Caponera

We propose nonparametric estimators for the second-order central moments of possibly anisotropic spherical random fields, within a functional data analysis context. We consider a measurement framework where each random field among an identically distribute ...

2022

Wind farm layout and unconstrained hub height optimization using genetic algorithms applied to different power densities

Fernando Porté Agel, Nicolas Otto Kirchner Bossi

LES and wind tunnel studies have shown significant benefit when allowing turbines (T) in a wind farm to adopt different heights. This work presents two new genetic algorithms (GA) that perform wind farm layout optimization (WFLO) involving continuous and t ...

2022

The Jordan property for local fundamental groups

Stefano Filipazzi, Roberto Svaldi

We show the Jordan property for regional fundamental groups of klt singularities of fixed dimension. Furthermore, we prove the existence of effective simultaneous index 1 covers for n-dimensional klt singularities. We give an application to the study of lo ...

2022

Application of optimal spline subspaces for the removal of spurious outliers in isogeometric discretizations

Espen Sande

We show that isogeometric Galerkin discretizations of eigenvalue problems related to the Laplace operator subject to any standard type of homogeneous boundary conditions have no outliers in certain optimal spline subspaces. Roughly speaking, these optimal ...

2022

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

Henrik Moodysson Rønnow, Thorbjørn Skovhus

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

Invariant integrals on topological groups

Vasco Schiavo

We generalize the fixed-point property for discrete groups acting on convex cones given by Monod in [23] to topological groups. At first, we focus on describing this fixed-point property from a functional point of view, and then we look at the class of gro ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Spectral Coarse Spaces for the Substructured Parallel Schwarz Method

Tommaso Vanzan

The parallel Schwarz method (PSM) is an overlapping domain decomposition (DD) method to solve partial differential equations (PDEs). Similarly to classical nonoverlapping DD methods, the PSM admits a substructured formulation, that is, it can be formulated ...

2022

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

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High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

EPFL2022

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

Henrik Moodysson Rønnow, Thorbjørn Skovhus

AMER PHYSICAL SOC2022

Spectral Coarse Spaces for the Substructured Parallel Schwarz Method

Tommaso Vanzan

2022