scholarly journals Response to “Comment on ‘Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories’ ” [J. Chem. Phys. 123, 027101 (2005)]

2005 ◽  
Vol 123 (2) ◽  
pp. 027102 ◽  
Author(s):  
John M. Herbert ◽  
Martin Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Chem Phys ◽  
Basis Functions ◽  
Ab Initio Molecular Dynamics

scholarly journals Correction: Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

2018 ◽  
Vol 20 (41) ◽  
pp. 26786-26786
Author(s):  
Thi H. Ho ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Cross Section ◽  
Chem Phys ◽  
Ab Initio Molecular Dynamics ◽  
Encapsulation Process ◽  
Phys Chem Chem Phys

Correction for ‘Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation’ by Thi H. Ho et al., Phys. Chem. Chem. Phys., 2018, 20, 7007–7013.

Erratum: “Ab initio molecular dynamics simulation of liquid Al88Si12 alloys” [J. Chem. Phys. 122, 034508 (2005)]

2008 ◽  
Vol 129 (8) ◽  
pp. 089901
Author(s):  
Songyou Wang ◽  
C. Z. Wang ◽  
Feng-Chuan Chuang ◽  
James R. Morris ◽  
K. M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Unrestricted Floating Orbitals for the Investigation of Open Shell Systems

2016 ◽  
Vol 8 (1) ◽  
pp. 194 ◽  
Author(s):  
Eva Perlt ◽  
Christina Apostolidou ◽  
Melanie Eggers ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Closed Shell ◽  
Open Shell ◽  
Chem Phys ◽  
Test System ◽  
Basis Functions ◽  
Ab Initio Molecular Dynamics ◽  
Methyl Radical ◽  
Dynamics Simulations ◽  
Phys Chem Chem Phys

<p>The floating orbital molecular dynamics approach treats the basis functions' centers in ab initio molecular dynamics simulations variationally optimized in space rather than keeping them strictly fixed on nuclear positions. An implementation of the restricted theory for closed shell systems is already available (Perlt et al., Phys. Chem. Chem. Phys., 2014, 16, 6997–7005). In this article, the extension of the methodology to the unrestricted theory in order to cover open shell systems is introduced. The methyl radical serves as a test system to prove the correctness of the implementation and to demonstrate the scope of this method. The available spin density plots and vibrational spectra are compared to those obtained from atom-centered bases. Finally, more complex systems as well as further properties to be studied in future investigations by floating orbitals are suggested.</p>

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