Review
Chemistry, Multidisciplinary
Fan Wu, Aming Xie, Lai Jiang, Soumya Mukherjee, Han Gao, Jiaoyan Shi, Jiale Wu, Hongcheng Shang, Zhengxiao Sheng, Ronghui Guo, Lipeng Wu, Jun Liu, Matthew E. Suss, Alexandros Terzis, Weijin Li, Haibo Zeng
Summary: Dielectric materials with higher energy storage and electromagnetic energy conversion are desired for electronic devices, military stealth, and EM wave pollution mitigation. This review summarizes libraries of dielectric materials meeting device requirements and recent advances in inorganic-organic hybrid materials for efficient energy storage and EM energy conversion, while discussing potential strategies for their commercial adoption.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Zexing Qu, Yujie Guo, Jilong Zhang, Zhongjun Zhou
Summary: Quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) methods were used to investigate the temperature-dependent phosphorescence emission of ClBDBT and its derivatives. The calculated spectra on the T1 state matched well with experimental observations, indicating that the white light emission arises from the T1 state. MD simulations further revealed the presence of two mesomerism structures at room temperature, which can emit dual light emissions.
Article
Engineering, Mechanical
Marco Lo Cascio, Alberto Milazzo, Ivano Benedetti
Summary: In this work, a hybrid formulation combining the Virtual Element Method (VEM) and the Boundary Element Method (BEM) was proposed for effective computational analysis of multi region domains representing heterogeneous materials. The method simultaneously employs the advantages of VEM and BEM, ensuring high accuracy and efficiency in analyzing multiphase materials.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2021)
Article
Energy & Fuels
Muhammad Adnan, Muhammad Yasir Mehboob, Riaz Hussain, Zobia Irshad
Summary: Efficiently designed and theoretically characterized five new nonfullerene acceptor molecules showed narrower band gaps and highly red-shifted absorption behavior compared to the reference molecule. These molecules have great potential to further enhance the power conversion efficiency of organic solar cell devices.
Article
Materials Science, Ceramics
Valentin Smeets, Ales Styskalik, Damien P. Debecker
Summary: Sol-gel chemistry tools enable the synthesis of functional materials in a controlled manner, with the use of hybrid heterogeneous catalysts showing promise in enhancing catalytic performance through combinations of inorganic and organic components.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Gyoung S. Na
Summary: This paper proposes an integrated architecture of heterogeneous GNNs called SIGNNA, to predict the physical and chemical properties from the interactions between multiple heterogeneous substructures in chemical systems. SIGNNA outperforms state-of-the-art GNNs and has been successfully applied in high-throughput screening on benchmark materials datasets.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Samir Merad, Cecile Autret-Lambert, Mustapha Zaghrioui, Daniela Neacsa, Olivier Motret, Francois Gervais
Summary: A core-shell synthesis method is proposed to improve the dielectric loss and resistivity of CaCu3Ti4O12 (CCTO) for capacitor applications. The grain boundaries of CCTO play a key role in its dielectric properties, and controlling these boundaries by producing shells around the CCTO grains with different oxide mixtures can improve the material's properties. In this study, CCTO particles were successfully coated with double or triple shell (SiO2, Al2O3, TiO2) using sol-gel processing. The CCTO coated with a shell composed of SiO2 + Al2O3 + TiO2 mixture showed the best improvement in terms of colossal permittivity, low loss tangent, and high resistivity.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Hao Zhang, Yu-Hui Tan, Yun-Zhi Tang, Xiao-Wei Fan, Xin-Lin Peng, Rui-Rui Han, Yu-Kong Li, Fang-Xin Wang
Summary: Researchers have successfully prepared two new manganese-based organic-inorganic hybrid compounds using the solution method. These compounds exhibit strong green light emission and high quantum yields, as well as reversible solid-state phase transitions and switchable dielectric properties. This makes these compounds highly promising for the study of multifunctional phase transition materials.
INORGANIC CHEMISTRY
(2022)
Editorial Material
Multidisciplinary Sciences
Max C. Lemme, Deji Akinwande, Cedric Huyghebaert, Christoph Stampfer
Summary: This article investigates the reasons for the slow transition of graphene and 2D materials from laboratories to commercial production and summarizes the main challenges and opportunities that have hindered their commercialization.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Multidisciplinary
M. A. Maia, I. B. C. M. Rocha, P. Kerfriden, F. P. van der Meer
Summary: Driven by the need for faster numerical simulations, the use of machine learning techniques is rapidly growing in computational solid mechanics, especially in concurrent multiscale finite element analysis. Surrogate models are being used to approximate microscopic behavior and accelerate simulations, but challenges related to their data-driven nature compromise their reliability. This study introduces a neural network that incorporates classical constitutive models to introduce non-linearity and address these challenges. The network demonstrates the ability to predict unloading/reloading behavior without prior training, unlike popular data-hungry models such as RNNs.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)
Article
Mechanics
Simone Palladino, Vincenzo Minutolo, Luca Esposito
Summary: The present work introduces a new semi-analytical procedure to compute the stress intensity factor of the crack opening mode. The study shows the effectiveness and feasibility of the proposed procedure in terms of computational costs by comparing the obtained results with theoretical literature and performing sensitivity analysis. This research has potential applications in production engineering and crack propagation procedures.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Polymer Science
Jiangbo Qian, Shimi Yan, Zhenyu Li, Ling Yu, Xinlei Wang, Zhijie Zhang, Junze Sun, Xu Han
Summary: In this study, the integral method was used to modify the Maxwell-Wagner heterogeneous dielectric theory and establish a new model for the complex dielectric constant of polymers and emulsions. The results showed that with a decreasing volume fraction of the discrete phase, the dominant frequency range of the integral modification model expanded.
Article
Engineering, Electrical & Electronic
Zheng Chang, Tao Chen
Summary: This paper introduces two novel virtual user association and resource allocation algorithms for a wireless virtualized heterogeneous network. The proposed solutions include an ADMM-based algorithm and a deep reinforcement learning approach. Extensive simulations and performance evaluations demonstrate the advantages and effectiveness of these schemes.
IEEE TRANSACTIONS ON WIRELESS COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Zenghui Liu, Zhixuan Guo, Hongyan Wan, Yi Yuan, Hao Yang, Hua Wu, Wei Ren, Zuo-Guang Ye
Summary: Lead zirconate (PZ)-based antiferroelectric (AFE) materials have limitations due to their ultrahigh critical electric field (EF). To overcome this, a bismuth-based perovskite, Bi(Zn2/3Nb1/3)O-3 (BZN), was introduced to PZ to form the PZ-BZN solid solution. Single crystals of this system were grown and investigated, revealing improved energy storage performance and a better understanding of the domain structure and origin of the intermediate (IM) phase in PZ-based AFE materials.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Engineering, Multidisciplinary
Xuejing Wang, Meshkat Botshekan, Franz-Josef Ulm, Mazdak Tootkaboni, Arghavan Louhghalam
Summary: Small-scale material heterogeneity plays a crucial role in determining the macroscopic properties and fracture response of materials. A hybrid energy-based approach is proposed for modeling fracture and crack propagation in heterogeneous materials, utilizing the potential of mean force formulation and Griffith fracture criteria. The study reveals insights into the behavior of fracture toughness in layered materials with fracture energy and elastic modulus heterogeneity, offering potential guidance for materials design.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2021)
Article
Chemistry, Physical
Marco Govoni, Jonathan Whitmer, Juan de Pablo, Francois Gygi, Giulia Galli
Summary: The functionality of materials relies on integration of different components and interfaces between them, which can be described using first principles methods, dynamical descriptions of matter, and advanced sampling techniques. Simple computational schemes are essential for predicting and designing material properties, by developing interoperable codes to simulate structural and spectroscopic characterization of materials.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Physical
He Ma, Nan Sheng, Marco Govoni, Giulia Galli
Summary: Quantum embedding theories provide a promising approach to investigate strongly correlated electronic states by considering screened Coulomb interactions and effective Hamiltonians, avoiding the need for the random phase approximation or evaluating virtual electronic orbitals. This allows for a detailed derivation of the theory and generalization to active spaces composed of non-eigenstate orbitals, as demonstrated in the study of spin defects in semiconductors.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Multidisciplinary Sciences
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Adam Fekete, Abhijith Gopakumar, Saulius Grazulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshoj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Summary: The OPTIMADE consortium has developed a universal API to make materials databases accessible and interoperable. The first stable release v1.0 is supported by leading databases and software packages, and advantages of the API are illustrated through examples on public materials databases.
Article
Materials Science, Multidisciplinary
Arpan Kundu, Marco Govoni, Han Yang, Michele Ceriotti, Francois Gygi, Giulia Galli
Summary: The study investigates the impact of quantum vibronic coupling on the electronic properties of carbon allotropes, utilizing path integral first principles molecular dynamics combined with a colored noise thermostat. By avoiding common approximations and only adding a moderate computational cost to FPMD simulations, the approach is suitable for large supercells needed for describing amorphous solids. The research predicts the effect of electron-phonon coupling on the fundamental gap of amorphous carbon and reveals a larger zero-phonon renormalization of the band gap in diamond than previously reported.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Yu Jin, Marco Govoni, Gary Wolfowicz, Sean E. Sullivan, F. Joseph Heremans, David D. Awschalom, Giulia Galli
Summary: Actively studying the photoluminescence spectra of defects in diamond and SiC using computational and experimental methods, it was found that hybrid functionals offer more accurate results compared to semilocal functionals. The constrained density functional theory (CDFT) was shown to be sufficiently accurate for calculating the photoluminescence spectra of the defects studied here. Correcting for finite-size effects and extrapolating to the dilute limit were crucial in achieving good agreement between theory and experiment.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Physical
Han Yang, Marco Govoni, Arpan Kundu, Giulia Galli
Summary: The method efficiently combines the computation of electron-electron and electron-phonon self-energies, enabling the evaluation of electron-phonon coupling at the G(0)W(0) level of theory for systems with hundreds of atoms. It also allows the inclusion of nonadiabatic and temperature effects at no additional computational cost. The importance of numerically accurate G(0)W(0) band structures for robust predictions of zero point renormalization of band gaps and the inclusion of nonadiabatic effects for accurately computing the ZPR of defect states in the band gap is discussed.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Nan Sheng, Christian Vorwerk, Marco Govoni, Giulia Galli
Summary: In this study, we present a Green's function formulation of the quantum defect embedding theory and demonstrate its robustness by applying it to defects in diamond. Our results indicate that QDET is a promising approach to investigate strongly correlated states of defects in solids.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Victor Wen-zhe Yu, Marco Govoni
Summary: The study focuses on GPU acceleration of the full-frequency GW method implemented in the WEST code, achieving excellent performance through optimized GPU libraries, parallelization strategy, MPI communications, and mixed precision. Benchmark tests on high-performance computing systems demonstrate significant speedup of the GPU-accelerated version of WEST compared to its CPU version, with good strong and weak scaling using up to 25,920 GPUs.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Han Yang, Marco Govoni, Arpan Kundu, Giulia Galli
Summary: We propose a computational protocol based on density matrix perturbation theory to calculate non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach allows for the evaluation of electron-phonon interaction using hybrid functionals in spin-polarized systems, with negligible computational overhead for including dynamical and non-adiabatic terms in the self-energies calculation. We present results for molecules, pristine solids, and defective solids.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Yu Jin, Marco Govoni, Giulia Galli
Summary: This study presents a general framework to understand the optical cycle of spin defects in solids, with a focus on challenging singlet states. By predicting and interpreting experimental results, the study reveals the important role of specific phonons and non-adiabatic interactions in the absorption process.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Han Yang, Marco Govoni, Arpan Kundu, Giulia Galli
Summary: We propose a computational protocol based on density matrix perturbation theory to calculate non-adiabatic, frequency-dependent electron-phonon self-energies in molecules and solids. Our approach is efficient and applicable to spin-polarized systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Computer Science, Interdisciplinary Applications
Christian Vorwerk, Nan Sheng, Marco Govoni, Benchen Huang, Giulia Galli
Summary: This article discusses computational frameworks for carrying out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, focusing on a specific class of materials - solid materials hosting spin defects. These materials are promising for future quantum technologies, such as quantum computers, quantum sensors, and quantum communication devices. Although quantum simulations on quantum architectures are still in their early stages, promising results have been achieved for realistic systems.
NATURE COMPUTATIONAL SCIENCE
(2022)
Article
Quantum Science & Technology
Benchen Huang, Marco Govoni, Giulia Galli
Summary: This article presents a method for calculating the energy of spin defects using quantum embedding theory on a quantum computer, and proposes a strategy for noise mitigation, providing a promising approach for the realization of quantum technologies.
Article
Astronomy & Astrophysics
Asad Khan, E. A. Huerta, Huihuo Zheng
Summary: This study presents a deep-learning artificial intelligence model that can accurately learn and forecast the late-inspiral, merger, and ringdown of numerical relativity waveforms. By training the model using a large dataset of waveforms, it is able to accurately predict the evolution of waveforms in a wide parameter space.
Article
Chemistry, Multidisciplinary
Sijia S. Dong, Marco Govoni, Giulia Galli
Summary: This study introduces a machine learning-based method for evaluating dielectric screening models to improve the efficiency of finite temperature spectra calculations, resulting in gains of one to two orders of magnitude for systems with 50 to 500 atoms. The derived models of dielectric screening can be used not only in solving the BSE, but also in developing functionals for TDDFT calculations of homogeneous and heterogeneous systems, providing a strategy to accelerate first principles simulations of excited-state properties.
