Abinit 2025：用于固体和纳米材料预测建模的新功能
材料科学
2026-01-27 v1
摘要
Abinit是一个广泛使用的科学软件包，实现了密度泛函理论及其相关功能，用于激发态和响应属性。本文介绍了过去5年来实现的新特性和功能，包括技术和科学方面。这种演进发生在不断变化的硬件平台、高通量计算活动以及日益增长的使用机器学习基于第一性原理结果的数据库来预测属性的背景下。我们介绍了用于基态的新方法，包括受约束的电荷、自旋或温度；用于flexoelectricity和极子的密度泛函扰动理论扩展；以及包含GW、动力学平均场理论和耦合群方法的激发态。技术进步将Abinit的高性能执行扩展到图形处理器和强烈的并行性。次要方法在第一性原理结果之上构建有效模型，以扩大长度和时间尺度。最后，开发了不同的社区框架中的工作流程，以自动化Abinit计算，使用户能够在受控且可重复的条件下模拟数百或数千种材料。
引用
@article{arxiv.2507.08578,
title = {Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials},
author = {Matthieu J. Verstraete and Joao Abreu and Guillaume E. Allemand and Bernard Amadon and Gabriel Antonius and Maryam Azizi and Lucas Baguet and Clementine Barat and Louis Bastogne and Romuald Bejaud and Jean-Michel Beuken and Jordan Bieder and Augustin Blanchet and Francois Bottin and Johann Bouchet and Julien Bouquiaux and Eric Bousquet and James Boust and Fabien Brieuc and Veronique Brousseau-Couture and Nils Brouwer Fabien Bruneval and Alois Castellano and Emmanuel Castiel and Jean-Baptiste Charraud and Jean Clerouin and Michel Cote and Clement Duval and Alejandro Gallo and Frederic Gendron and Gregory Geneste and Philippe Ghosez and Matteo Giantomassi and Olivier Gingras and Fernando Gomez-Ortiz and Xavier Gonze and Felix Antoine Goudreault and Andreas Gruneis and Raveena Gupta and Bogdan Guster and Donald R. Hamann and Xu He and Olle Hellman and Natalie Holzwarth and Francois Jollet and Pierre Kestener and Ioanna-Maria Lygatsika and Olivier Nadeau and Lorien MacEnulty and Enrico Marazzi and Maxime Mignolet and David D. O'Regan and Robinson Outerovitch and Charles Paillard and Guido Petretto and Samuel Ponce and Francesco Ricci and Gian-Marco Rignanese and Mauricio Rodriguez-Mayorga and Aldo H. Romero and Samare Rostami and Miquel Royo and Marc Sarraute and Alireza Sasani and Francois Soubiran and Massimiliano Stengel and Christian Tantardini and Marc Torrent and Victor Trinquet and Vasilii Vasilchencko and David Waroquiers and Asier Zabalo and Austin Zadoks and Huazhang Zhang and Josef Zwanziger},
journal= {arXiv preprint arXiv:2507.08578},
year = {2026}
}