152 related articles for article (PubMed ID: 16460153)
1. On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter.
Tangney P
J Chem Phys; 2006 Jan; 124(4):044111. PubMed ID: 16460153
[TBL] [Abstract][Full Text] [Related]
2. Vibrational frequencies in Car-Parrinello molecular dynamics.
Ong SW; Tok ES; Kang HC
Phys Chem Chem Phys; 2010 Dec; 12(45):14960-6. PubMed ID: 20949201
[TBL] [Abstract][Full Text] [Related]
3. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.
Herbert JM; Head-Gordon M
J Chem Phys; 2004 Dec; 121(23):11542-56. PubMed ID: 15634119
[TBL] [Abstract][Full Text] [Related]
4. Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: case study with the NH3-HCl dimer.
Ong SW; Lee BX; Kang HC
J Chem Phys; 2011 Sep; 135(10):104107. PubMed ID: 21932876
[TBL] [Abstract][Full Text] [Related]
5. OD vibrations and hydration structure in an Al3+ (aq) solution from a Car-Parrinello molecular-dynamics simulation.
Amira S; Spångberg D; Hermansson K
J Chem Phys; 2006 Mar; 124(10):104501. PubMed ID: 16542082
[TBL] [Abstract][Full Text] [Related]
6. Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited.
Izvekov S; Voth GA
J Chem Phys; 2005 Jul; 123(4):044505. PubMed ID: 16095367
[TBL] [Abstract][Full Text] [Related]
7. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
Vadali RV; Shi Y; Kumar S; Kale LV; Tuckerman ME; Martyna GJ
J Comput Chem; 2004 Dec; 25(16):2006-22. PubMed ID: 15473008
[TBL] [Abstract][Full Text] [Related]
8. Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.
Kuo IF; Mundy CJ; McGrath MJ; Siepmann JI
J Chem Theory Comput; 2006 Sep; 2(5):1274-81. PubMed ID: 26626835
[TBL] [Abstract][Full Text] [Related]
9. Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.
Haycraft C; Li J; Iyengar SS
J Chem Theory Comput; 2017 May; 13(5):1887-1901. PubMed ID: 28362491
[TBL] [Abstract][Full Text] [Related]
10. On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics.
Iftimie R; Thomas JW; Tuckerman ME
J Chem Phys; 2004 Feb; 120(5):2169-81. PubMed ID: 15268355
[TBL] [Abstract][Full Text] [Related]
11. Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations.
Izvekov S; Swanson JM
J Chem Phys; 2011 May; 134(19):194109. PubMed ID: 21599046
[TBL] [Abstract][Full Text] [Related]
12. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II.
Schwegler E; Grossman JC; Gygi F; Galli G
J Chem Phys; 2004 Sep; 121(11):5400-9. PubMed ID: 15352834
[TBL] [Abstract][Full Text] [Related]
13. Time-reversible ab initio molecular dynamics.
Niklasson AM; Tymczak CJ; Challacombe M
J Chem Phys; 2007 Apr; 126(14):144103. PubMed ID: 17444697
[TBL] [Abstract][Full Text] [Related]
14. Ab initio molecular dynamics study of 45S5 bioactive silicate glass.
Tilocca A; de Leeuw NH
J Phys Chem B; 2006 Dec; 110(51):25810-6. PubMed ID: 17181225
[TBL] [Abstract][Full Text] [Related]
15. Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations.
Dal Peraro M; Ruggerone P; Raugei S; Gervasio FL; Carloni P
Curr Opin Struct Biol; 2007 Apr; 17(2):149-56. PubMed ID: 17419051
[TBL] [Abstract][Full Text] [Related]
16. Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics.
Wang LP; Song C
J Chem Theory Comput; 2019 Aug; 15(8):4454-4467. PubMed ID: 31318557
[TBL] [Abstract][Full Text] [Related]
17. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.
Lee HS; Tuckerman ME
J Chem Phys; 2007 Apr; 126(16):164501. PubMed ID: 17477608
[TBL] [Abstract][Full Text] [Related]
18. Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization.
Li X; Moss CL; Liang W; Feng Y
J Chem Phys; 2009 Jun; 130(23):234115. PubMed ID: 19548719
[TBL] [Abstract][Full Text] [Related]
19. Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.
Lee HS; Tuckerman ME
J Chem Phys; 2008 Dec; 129(22):224108. PubMed ID: 19071908
[TBL] [Abstract][Full Text] [Related]
20. Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics.
Abrams JB; Rosso L; Tuckerman ME
J Chem Phys; 2006 Aug; 125(7):074115. PubMed ID: 16942330
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]