与环境交换物质的多电子系统的模拟
Simulation of many-electron systems that exchange matter with the environment
摘要：
能够与环境交换{电子和原子核}的多电子系统的计算处理代表了模拟方法学的最前沿之一。交换过程发生在各种各样的自然和人工引起的现象中，这些现象与学术研究和现代技术的几个主要领域有着重大关系。在这份进展报告中，我将概述当前材料科学和化学物理中的问题，其中相应的计算方法需要具有开放边界的电子系统的概念。量子和量子/经典计算技术以不同的计算效率，概念严谨性和数值精度处理电子与环境的交换。总体情况表明，有趣的想法非常丰富，有些在实用方面具有较高的权重，另一些在概念方面具有较高的权重;从长远来看，可能的组合可能会推动该领域远远超出其目前的前沿。
英文摘要：
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of natural and artificially induced phenomena which are of major relevance to several leading fields of academic research and modern technology. In this progress report I will present an overview of problems in current materials science and chemical physics where the corresponding computational approaches require the concept of an electronic system with open boundaries. Quantum and Quantum/Classical computational techniques treat the exchange of electrons with the environment at different computational efficiency, conceptual rigorousness and numerical accuracy. The overall emerging picture shows a rich availability of interesting ideas, some with a higher weight on the pragmatic side, others with higher weight on the conceptual side; possible combinations, in perspective, may push the field much beyond its current frontiers.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
