标题
First principles molecular dynamics without self-consistent field optimization
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 4, Pages 044117
出版商
AIP Publishing
发表日期
2014-02-01
DOI
10.1063/1.4862907
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Uquantchem: A versatile and easy to use quantum chemistry computational software
- (2013) Petros Souvatzis COMPUTER PHYSICS COMMUNICATIONS
- Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics
- (2013) Lin Lin et al. Entropy
- Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
- (2013) Petros Souvatzis et al. JOURNAL OF CHEMICAL PHYSICS
- Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
- (2012) M. J. Cawkwell et al. JOURNAL OF CHEMICAL PHYSICS
- Fast method for quantum mechanical molecular dynamics
- (2012) Anders M. N. Niklasson et al. PHYSICAL REVIEW B
- Geometric integration in Born-Oppenheimer molecular dynamics
- (2011) Anders Odell et al. JOURNAL OF CHEMICAL PHYSICS
- Extended Lagrangian free energy molecular dynamics
- (2011) Anders M. N. Niklasson et al. JOURNAL OF CHEMICAL PHYSICS
- Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
- (2011) Guishan Zheng et al. JOURNAL OF CHEMICAL PHYSICS
- Car-Parrinello molecular dynamics
- (2011) Jürg Hutter Wiley Interdisciplinary Reviews-Computational Molecular Science
- Wave function extended Lagrangian Born-Oppenheimer molecular dynamics
- (2010) Peter Steneteg et al. PHYSICAL REVIEW B
- Higher-order symplectic integration in Born–Oppenheimer molecular dynamics
- (2009) Anders Odell et al. JOURNAL OF CHEMICAL PHYSICS
- Liouville–von Neumann molecular dynamics
- (2009) Jacek Jakowski et al. JOURNAL OF CHEMICAL PHYSICS
- Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
- (2009) Anders M. N. Niklasson et al. JOURNAL OF CHEMICAL PHYSICS
- A note on the Pulay force at finite electronic temperatures
- (2008) Anders M. N. Niklasson JOURNAL OF CHEMICAL PHYSICS
- Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory
- (2008) J. L. Alonso et al. PHYSICAL REVIEW LETTERS
- Extended Born-Oppenheimer Molecular Dynamics
- (2008) Anders M. N. Niklasson PHYSICAL REVIEW LETTERS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started