Publications related to Atomic orbital

First self-consistent simulations of trapped electron clouds in a gyrotron gun and comparison with experiments

Stefano Alberti, Jean-Philippe Hogge, Joaquim Loizu Cisquella, Jérémy Genoud, Francesco Romano, Ioannis Pagonakis

We report on the initial validation of the novel code FENNECS, which simulates the spontaneous formation of trapped electron clouds in coaxial geometries with strong externally applied azimuthal flows and in the presence of a residual neutral gas. For this ...

2023

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Changpeng Lin, Hong Zhang, Chen Shen, Yong Zhao

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

NATURE PORTFOLIO2023

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Washington2023

Gaia Focused Product Release: Asteroid orbital solution: Properties and assessment

Stephan Morgenthaler, Shuangqing Liao

Context. We report the exploitation of a sample of Solar System observations based on data from the third Gaia Data Release (Gaia DR3) of nearly 157 000 asteroids. It extends the epoch astrometric solution over the time coverage planned for the Gaia DR4, w ...

Les Ulis Cedex A2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Visualizing Chiral Interactions in Carbohydrates Adsorbed on Au(111) by High-Resolution STM Imaging

Klaus Kern, Uta Schlickum, Stephan Rauschenbach

Carbohydrates are the most abundant organic material on Earth and the structural "material of choice" in many living systems. Nevertheless, design and engineering of synthetic carbohydrate materials presently lag behind that for protein and nucleic acids. ...

WILEY-V C H VERLAG GMBH2023

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Jigyasa Nigam, Michael John Willatt

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

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

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Atomic orbital

First self-consistent simulations of trapped electron clouds in a gyrotron gun and comparison with experiments

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Five-Membered Rings Create Off-Zero Modes in Nanographene

Gaia Focused Product Release: Asteroid orbital solution: Properties and assessment

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Visualizing Chiral Interactions in Carbohydrates Adsorbed on Au(111) by High-Resolution STM Imaging

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

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

Graph Chatbot

Chat with Graph Search

First self-consistent simulations of trapped electron clouds in a gyrotron gun and comparison with experiments

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Visualizing Chiral Interactions in Carbohydrates Adsorbed on Au(111) by High-Resolution STM Imaging

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals

Five-Membered Rings Create Off-Zero Modes in Nanographene

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

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Gaia Focused Product Release: Asteroid orbital solution: Properties and assessment

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties