液态硅的结构、键合、动力学及电子性质：一项从头算分子动力学研究。 - Suppr

Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study.

作者信息

Stich I, Car R, Parrinello M

出版信息

Phys Rev B Condens Matter. 1991 Sep 1;44(9):4262-4274. doi: 10.1103/physrevb.44.4262.

DOI:10.1103/physrevb.44.4262

PMID:10000074

Abstract

摘要

相似文献

Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study.

Phys Rev B Condens Matter. 1991 Sep 1;44(9):4262-4274. doi: 10.1103/physrevb.44.4262.

Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study.

Phys Rev Lett. 1988 Jan 18;60(3):204-207. doi: 10.1103/PhysRevLett.60.204.

Ab initio molecular-dynamics study of structural, dynamical, and electronic properties of liquid Ge.

Phys Rev B Condens Matter. 1994 Sep 15;50(12):8342-8347. doi: 10.1103/physrevb.50.8342.

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble.

J Chem Phys. 2018 Apr 28;148(16):164505. doi: 10.1063/1.5023611.

Ab initio theory and modeling of water.

Proc Natl Acad Sci U S A. 2017 Oct 10;114(41):10846-10851. doi: 10.1073/pnas.1712499114. Epub 2017 Sep 25.

Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline silicon.

J Comput Chem. 2013 Feb 15;34(5):346-54. doi: 10.1002/jcc.23138. Epub 2012 Oct 18.

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics.

Acc Chem Res. 2012 Jan 17;45(1):23-32. doi: 10.1021/ar200062m. Epub 2011 Sep 7.

Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.

J Phys Chem A. 2009 Mar 12;113(10):1985-94. doi: 10.1021/jp8081936.

Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics.

J Chem Phys. 2006 Mar 7;124(9):94503. doi: 10.1063/1.2150432.

Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.

J Chem Phys. 2016 Jul 14;145(2):024507. doi: 10.1063/1.4956459.

引用本文的文献

The role of dynamics in heterogeneous catalysis: Surface diffusivity and N decomposition on Fe(111).

Proc Natl Acad Sci U S A. 2023 Dec 12;120(50):e2313023120. doi: 10.1073/pnas.2313023120. Epub 2023 Dec 7.

Heat flux concentrators based on nanoscale phononic metastructures.

Nanoscale Adv. 2023 Sep 11;5(20):5641-5648. doi: 10.1039/d3na00494e. eCollection 2023 Oct 10.

Relationship between diffraction peak, network topology, and amorphous-forming ability in silicon and silica.

Sci Rep. 2021 Nov 12;11(1):22180. doi: 10.1038/s41598-021-00965-5.

New Approaches to the Computer Simulation of Amorphous Alloys: A Review.

Materials (Basel). 2011 Apr 13;4(4):716-781. doi: 10.3390/ma4040716.

文献AI研究员

20分钟写一篇综述，助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型，支持多种主流文档格式。

立即体验

Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study.

作者信息

出版信息

相似文献

引用本文的文献

文献AI研究员

用中文搜PubMed

文档翻译

Suppr 超能文献

相似文献

引用本文的文献