Density-functional theory -based dynamics

Curioni, A., W. Andreoni, J. Hutter, H. Schiffer, and M. Parrinello. 1994. Density-Functional-Theory-Based Molecular Dynamics Study of 1,2,5-Trioxaneand 1,3-Dioxane Protolysis. J. Am. Chem. Chem. Soc. 116, 11251. 

R. Vuilleumier Density Functional Theory based Ab Initio Molecular Dynamics Using the Gar-Parrinello Approach, Lect. Notes Phys. 703, 223—285 (2006)... 

The purpose of this chapter will be to review the fundamentals of ab initio MD. We will consider here Density Functional Theory based ab initio MD, in particular in its Car-Parrinello version. We will start by introducing the basics of Density Functional Theory and the Kohn-Sham method, as the method chosen to perform electronic structure calculation. This will be followed by a rapid discussion on plane wave basis sets to solve the Kohn-Sham equations, including pseudopotentials for the core electrons. Then we will discuss the critical point of ab initio MD, i.e. coupling the electronic structure calculation to the ionic dynamics, using either the Born-Oppenheimer or the Car-Parrinello schemes. Finally, we will extend this presentation to the calculation of some electronic properties, in particular polarization through the modern theory of polarization in periodic systems. 

J. M. Beuft and E. J. Meijer (2003) Density functional theory based molecular-dynamics study of aqueous chloride solvation. J. Chem. Phys. 119, p. 11788... 

Cheng, J., Sulpizi, M., Sprik, M. Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics. J. Chem. Phys. 2009,131,154504. 

Xu H, Liu H, Hu Y Dynamic density functional theory based on equation of state, Chem Eng Sd 62(13) 3494-3501, 2007a. 

Xu H, Wang T, Huang Y, Liu H, Hu Y Microphase separation and morphology of the real polymer system by dynamic density functional theory, based on the equation of state, Ind Eng Chem Res 47(17) 6368-6373, 2008. 

The challenge was also taken up by the density functional theory-based molecular dynamics (DFTMD) community. DFTMD is an all-atom method treating solute and solvent at the same level of theory. DFTMD allows for the sampling of solvent fluctuations and coupling to the extended electronic states of the solvent, effects... 

VuUleumier R (2006) Density functional theory based ab initio molecular dynamics using the Car-Parrmello approach. In Ferrario M, Binder K, Ciccotti G (eds) Computer simulations in ctmdcaised matter systems from materials to chemical biology, vol 1. Springer, Berlin... 

Compression Radial compression was studied via a combined molecular dynamics and density functional theory-based nonequilibrium Green s function approach (Wu et al. 2004). Reversible pressure-induced metal-to-semiconductor transitions of armchair SWNTs were predicted suggesting that SWNTs maybe used as miniature sensitive pressure detectors (Mehrez et al. 2005 Wu et al. 2004). 

Cheng J, Sprik M (2010) Acidity of the aqueous rutile TiO2(110) surface from density functional theory based molecular dynamics. J Chem Theory Comput 6 880-889... 

To use direct dynamics for the study of non-adiabatic systems it is necessary to be able to efficiently and accurately calculate electronic wave functions for excited states. In recent years, density functional theory (DFT) has been gaining ground over traditional Hartree-Fock based SCF calculations for the treatment of the ground state of large molecules. Recent advances mean that so-called time-dependent DFT methods are now also being applied to excited states. Even so, at present, the best general methods for the treatment of the photochemistry of polyatomic organic molecules are MCSCF methods, of which the CASSCF method is particularly powerful. 

Termath, V., Sauer, J., 1997, Ab Initio Molecular Dynamics Simulation of H502+ and H703+ Gas Phase Clusters Based on Density Functional Theory , Mol. Phys., 91, 963. 

Zgierski and coworkers proposed for guanine the same biradical mechanism that was proposed for all the other bases [172], Furthermore, on the fly molecular dynamics using density functional theory have been used to study initial evolution along the Si surface of methylated guanine [167-169],... 

The three main approaches based on the single-particle density are the density functional theory (DFT), quantum fluid dynamics (QFD), and studying the properties of a system through local quantities in 3D space. In this chapter, we present simple discussions on certain conceptual and methodological aspects of the single-particle density for details, the reader may consult the references listed at the end of this chapter. 

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