Theory and computation

Latest Research and Reviews

Research
05 August 2022 | Open Access

Understanding irradiation damage in high-temperature superconductors for fusion reactors using high resolution X-ray absorption spectroscopy

Understanding the effects of fast neutrons on high-temperature superconductors is important for their application in fusion reactors. Here, a combined experimental and theoretical study reveals that ion irradiation disrupts superconductivity by introducing defects within the copper-oxygen planes.
- Rebecca J. Nicholls
- , Sofia Diaz-Moreno
- & Susannah C. Speller
Communications Materials 3, 52
Research
04 August 2022 | Open Access

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La_2−xSr_xCuO_4−δ
- Sohee Park
- , Young-Kyun Kwon
- & Changwon Park
Scientific Reports 12, 13378
Research | 04 August 2022

Dielectric control of reverse intersystem crossing in thermally activated delayed fluorescence emitters

The role of the dielectric environment in thermally activated delayed fluorescence (TADF) is not yet fully understood. Here the authors reveal the relevance of environment–emitter interactions in gating the reverse intersystem crossing and its particular relevance in dipolar TADF emitters.
- Alexander J. Gillett
- , Anton Pershin
- & David Beljonne
Nature Materials, 1-8
Research
04 August 2022 | Open Access

Artificial intelligence inferred microstructural properties from voltage–capacity curves
- Yixuan Sun
- , Surya Mitra Ayalasomayajula
- & R. Edwin García
Scientific Reports 12, 13421
Research
03 August 2022 | Open Access

Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations
- Anastasiia Garkul
- & Vladimir Stegailov
Scientific Reports 12, 13325
Research
02 August 2022 | Open Access

Design of a machine learning model for the precise manufacturing of green cementitious composites modified with waste granite powder
- Sławomir Czarnecki
- , Marijana Hadzima-Nyarko
- & Łukasz Sadowski
Scientific Reports 12, 13242

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News and Comment

Research Highlights | 19 July 2022

A move in the light direction
- Kaitlin McCardle
Nature Computational Science 2, 411
News & Views | 23 June 2022

Improving the efficiency of ab initio electronic-structure calculations by deep learning

A deep neural network method is developed to learn the density functional theory (DFT) Hamiltonian as a function of atomic structure. This approach provides a solution to the accuracy–efficiency dilemma of DFT and opens opportunities to investigate large-scale materials, such as twisted van der Waals materials.

Nature Computational Science 2, 418-419
Research Highlights | 21 June 2022

Theoretical progress toward sustainable batteries
- Kaitlin McCardle
Nature Computational Science 2, 350
News & Views | 30 May 2022

Stabilizing oxygen redox chemistry for the realization of high-capacity batteries

The link between oxygen redox and structural disorder in lithium-rich layered electrodes has been challenging to unravel. A theoretical framework for the link between structural disorder, subsequent bond rearrangements and redox chemistry has been proposed, providing guidance for the materials engineering of high-capacity electrodes.

Nature Sustainability, 1-2
News & Views | 19 May 2022

Accelerating quantum molecular simulations

Variational Monte Carlo is one of the most accurate methods to solve the many-electron Schrödinger equation, but suffers from high computational cost. A recent study uses a weight-sharing technique to accelerate the neural network-based variational Monte Carlo method, allowing accurate and effective simulations of molecules.
- Huan Tran
Nature Computational Science 2, 292-293
Research Highlights | 17 May 2022

Neural-network wavefunctions
- Kaitlin McCardle
Nature Computational Science 2, 284

All News & Comment

Theory and computation

Latest Research and Reviews

Understanding irradiation damage in high-temperature superconductors for fusion reactors using high resolution X-ray absorption spectroscopy

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La_2−xSr_xCuO_4−δ

Dielectric control of reverse intersystem crossing in thermally activated delayed fluorescence emitters

Artificial intelligence inferred microstructural properties from voltage–capacity curves

Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations

Design of a machine learning model for the precise manufacturing of green cementitious composites modified with waste granite powder

News and Comment

A move in the light direction

Improving the efficiency of ab initio electronic-structure calculations by deep learning

Theoretical progress toward sustainable batteries

Stabilizing oxygen redox chemistry for the realization of high-capacity batteries

Accelerating quantum molecular simulations

Neural-network wavefunctions

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