.png){kind=icon}
返回
Fermionic neural-network states for ab-initio electronic structure
.png){kind=icon}
OA
AI
DOI：10.1038/s41467-020-15724-9.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Neural-network quantum states have been successfully used to study a variety of lattice and continuous-space problems. Despite a great deal of general methodological developments, representing fermionic matter is however still early research activity. Here we present an extension of neural-network quantum states to model interacting fermionic problems. Borrowing techniques from quantum simulation, we directly map fermionic degrees of freedom to spin ones, and then use neural-network quantum states to perform electronic structure calculations. For several diatomic molecules in a minimal basis set, we benchmark our approach against widely used coupled cluster methods, as well as many-body variational states. On some test molecules, we systematically improve upon coupled cluster methods and Jastrow wave functions, reaching chemical accuracy or better. Finally, we discuss routes for future developments and improvements of the methods presented. Despite the importance of neural-network quantum states, representing fermionic matter is yet to be fully achieved. Here the authors map fermionic degrees of freedom to spin ones and use neural-networks to perform electronic structure calculations on model diatomic molecules to achieve chemical accuracy.
Keyword:
MANY-BODY PROBLEM
MONTE-CARLO
QUANTUM
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
15.7
论文数:
9.4W
被引数:
91.2W
机构
引用论文
Quenches near Ising quantum criticality as a challenge for artificial neural networks.png)
PHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏Correlación de la t(9;22), t(12;21) e hiperdiploidia de ADN, con el inmunofenotipo, y la tasa proliferativa de células B neoplásicas de pacientes pediátricos con leucemia linfoide aguda de precursores BBiomédicaOAAI
BiomédicaIF0
OAAI分享收藏Ab initio solution of the many-electron Schrodinger equation with deep neural networks多电子薛定谔方程的深度神经网络从头算解OAAI
OAAI分享收藏
查看更多内容