First principles molecular dynamics without self-consistent field optimization
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
First principles molecular dynamics without self-consistent field optimization
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 4, Pages 044117
Publisher
AIP Publishing
Online
2014-02-01
DOI
10.1063/1.4862907
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started