基于量子力学基本原理的密度泛函理论(DFT)可以有效预测材料性质,如今它在物理、化学、材料、生物等领域的研究工作中已得到广泛应用。随着对材料领域的深入研究,进一步提升DFT的精度和效率已成为迫切需求,但精度和效率往往不可兼得。...基于量子力学基本原理的密度泛函理论(DFT)可以有效预测材料性质,如今它在物理、化学、材料、生物等领域的研究工作中已得到广泛应用。随着对材料领域的深入研究,进一步提升DFT的精度和效率已成为迫切需求,但精度和效率往往不可兼得。近年来,在AI for Science理念的引领下,基于深度学习的电子结构计算方法迅速发展,有望解决电子结构计算中精度和效率不能两全的困境。然而,只有稳定可靠的DFT软件平台才能保证深入研究和持续推动AI辅助电子结构计算方法的广泛应用,这既充满挑战又蕴含机遇。在此背景下,本文主要从物理模型、深度学习算法和软件开发3方面介绍国产开源DFT软件ABACUS(atomic-orbital based ab-initio computation at UStc,中文名原子算筹)从开发2.2版本(2022年4月发布)到发布3.7版本(2024年7月发布)期间的进展及其与深度学习算法的融合和应用。展开更多
Distance effect has been regarded as the best established marker of basic numerical magnitude processes and is related to individual mathematical abilities. A larger behavioral distance effect is suggested to be conco...Distance effect has been regarded as the best established marker of basic numerical magnitude processes and is related to individual mathematical abilities. A larger behavioral distance effect is suggested to be concomitant with lower mathematical achievement in children. However, the relationship between distance effect and superior mathematical abilities is unclear. One could get superior mathematical abilities by acquiring the skill of abacus-based mental calculation （AMC）, which can be used to solve calculation problems with exceptional speed and high accuracy. In the current study, we explore the relationship between distance effect and superior mathematical abilities by examining whether and how the AMC training modifies numerical magnitude processing. Thus, mathematical competencies were tested in 18 abacus-trained children （who accepted the AMC training） and 18 non-trained children. Electroencephalography （EEG） waveforms were recorded when these children executed numerical comparison tasks in both Arabic digit and dot array forms. We found that： （a） the abacus-trained group had superior mathematical abilities than their peers; （b） distance effects were found both in behavioral results and on EEG wave- forms; （c） the distance effect size of the average amplitude on the late negative-going component was different between groups in the digit task, with a larger effect size for abacus-trained children; （d） both the behavioral and EEG distance effects were modulated by the notation. These results revealed that the neural substrates of magnitude processing were modified by AMC training, and suggested that the mechanism of the representation of numerical magnitude for children with superior mathematical abilities was different from their peers. In addition, the results provide evidence for a view of non-abstract numerical representation.展开更多
Chinese Zhusuany the time-honored practice of performing mathematical calculations with an abacus's is widely considered one of the great inventions by China.By performing additions's subtractions,multiplicati...Chinese Zhusuany the time-honored practice of performing mathematical calculations with an abacus's is widely considered one of the great inventions by China.By performing additions's subtractions,multiplications,divisions,exponential multiplications,roots,and more complicated equations's while moving beads along abacus rods,in keeping with defined formulas。展开更多
高效率的大规模并行求解广义本征值方程是在计算电子结构等高性能计算学科中的一个重要课题,在未来E级计算的发展上有重要的意义。根据马普研究所近几年开发的一种面向P级应用的本征值求解库(eigenvalue solver for petaflop-applicatio...高效率的大规模并行求解广义本征值方程是在计算电子结构等高性能计算学科中的一个重要课题,在未来E级计算的发展上有重要的意义。根据马普研究所近几年开发的一种面向P级应用的本征值求解库(eigenvalue solver for petaflop-applications,ELPA),针对广义本征值问题,开发了一款开源并行广义本征值求解器Gen ELPA,实现了从广义本征值问题到一般本征值问题的转换方法,避免了潜在的问题;然后调用ELPA进行计算,具有良好的计算速度和并行效率;同时采用了类似Sca LAPACK的接口,更加易于使用。在第一性原理软件ABACUS(atomic-orbital based ab-initio computation at USTC)中的实际应用表明该求解器具有理想的计算速度提升。展开更多
The case in analysis is Santa Maria di Collemaggio, the church symbol of the town of L＇Aquila and the most important example of Romanesque style in Abruzzi, tragically damaged by the earthquake in 2009. The following...The case in analysis is Santa Maria di Collemaggio, the church symbol of the town of L＇Aquila and the most important example of Romanesque style in Abruzzi, tragically damaged by the earthquake in 2009. The following paper starts with an accurate analysis of the Basilica, whose historical, stylistical cultural characteristics make it an unicum in the whole urban environment. The authors tried to identify in which way these values have been compromised or altered after the earthquake through several analysis （surveys, historical researches etc.） aiming at the recognition of collapses, the cracks profile, the structural transformations caused by the provisional measures： the goal is to provide a kind of Basilica ＂cognitive manual＂ that will be useful for the future interventions. This first analysis allowed to understand many aspects： on the one hand, the constructive phases and which damages were caused by past careless interventions of restoration, drawing attention to the vulnerability elements of the Basilica; on the other hand, the innovative technologies and materials of the post-seismic provisional measures and their exact location.展开更多
文摘基于量子力学基本原理的密度泛函理论(DFT)可以有效预测材料性质,如今它在物理、化学、材料、生物等领域的研究工作中已得到广泛应用。随着对材料领域的深入研究,进一步提升DFT的精度和效率已成为迫切需求,但精度和效率往往不可兼得。近年来,在AI for Science理念的引领下,基于深度学习的电子结构计算方法迅速发展,有望解决电子结构计算中精度和效率不能两全的困境。然而,只有稳定可靠的DFT软件平台才能保证深入研究和持续推动AI辅助电子结构计算方法的广泛应用,这既充满挑战又蕴含机遇。在此背景下,本文主要从物理模型、深度学习算法和软件开发3方面介绍国产开源DFT软件ABACUS(atomic-orbital based ab-initio computation at UStc,中文名原子算筹)从开发2.2版本(2022年4月发布)到发布3.7版本(2024年7月发布)期间的进展及其与深度学习算法的融合和应用。
基金supported by the National High-Tech R&D Program(863)of China(Nos.2012AA011603 and 2012AA011602)the National Natural Science Foundation of China(Nos.30900389 and 31270026)
文摘Distance effect has been regarded as the best established marker of basic numerical magnitude processes and is related to individual mathematical abilities. A larger behavioral distance effect is suggested to be concomitant with lower mathematical achievement in children. However, the relationship between distance effect and superior mathematical abilities is unclear. One could get superior mathematical abilities by acquiring the skill of abacus-based mental calculation （AMC）, which can be used to solve calculation problems with exceptional speed and high accuracy. In the current study, we explore the relationship between distance effect and superior mathematical abilities by examining whether and how the AMC training modifies numerical magnitude processing. Thus, mathematical competencies were tested in 18 abacus-trained children （who accepted the AMC training） and 18 non-trained children. Electroencephalography （EEG） waveforms were recorded when these children executed numerical comparison tasks in both Arabic digit and dot array forms. We found that： （a） the abacus-trained group had superior mathematical abilities than their peers; （b） distance effects were found both in behavioral results and on EEG wave- forms; （c） the distance effect size of the average amplitude on the late negative-going component was different between groups in the digit task, with a larger effect size for abacus-trained children; （d） both the behavioral and EEG distance effects were modulated by the notation. These results revealed that the neural substrates of magnitude processing were modified by AMC training, and suggested that the mechanism of the representation of numerical magnitude for children with superior mathematical abilities was different from their peers. In addition, the results provide evidence for a view of non-abstract numerical representation.
文摘Chinese Zhusuany the time-honored practice of performing mathematical calculations with an abacus's is widely considered one of the great inventions by China.By performing additions's subtractions,multiplications,divisions,exponential multiplications,roots,and more complicated equations's while moving beads along abacus rods,in keeping with defined formulas。
文摘高效率的大规模并行求解广义本征值方程是在计算电子结构等高性能计算学科中的一个重要课题,在未来E级计算的发展上有重要的意义。根据马普研究所近几年开发的一种面向P级应用的本征值求解库(eigenvalue solver for petaflop-applications,ELPA),针对广义本征值问题,开发了一款开源并行广义本征值求解器Gen ELPA,实现了从广义本征值问题到一般本征值问题的转换方法,避免了潜在的问题;然后调用ELPA进行计算,具有良好的计算速度和并行效率;同时采用了类似Sca LAPACK的接口,更加易于使用。在第一性原理软件ABACUS(atomic-orbital based ab-initio computation at USTC)中的实际应用表明该求解器具有理想的计算速度提升。
文摘The case in analysis is Santa Maria di Collemaggio, the church symbol of the town of L＇Aquila and the most important example of Romanesque style in Abruzzi, tragically damaged by the earthquake in 2009. The following paper starts with an accurate analysis of the Basilica, whose historical, stylistical cultural characteristics make it an unicum in the whole urban environment. The authors tried to identify in which way these values have been compromised or altered after the earthquake through several analysis （surveys, historical researches etc.） aiming at the recognition of collapses, the cracks profile, the structural transformations caused by the provisional measures： the goal is to provide a kind of Basilica ＂cognitive manual＂ that will be useful for the future interventions. This first analysis allowed to understand many aspects： on the one hand, the constructive phases and which damages were caused by past careless interventions of restoration, drawing attention to the vulnerability elements of the Basilica; on the other hand, the innovative technologies and materials of the post-seismic provisional measures and their exact location.
