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
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。
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.
