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References in periodicals archive ?
Ramprasad, "Adaptive machine learning framework to accelerate ab initio molecular dynamics," International Journal of Quantum Chemistry, vol.
Ab initio molecular dynamics (AIMD) is an irreplaceable technique for the realistic simulation of complex molecular systems and processes associated with biological organisms [1,2] such as monoclonal antibodies as illustrated in Figure 1.
In this paper, we present a review of ab initio molecular dynamics from a computational perspective and from first principles.
In the next section, we apply the adiabatic and Born-Oppenheimer approximation in the context of ab initio molecular dynamics.
While ab initio molecular dynamics is restricted to small molecules, because of its computational complexity, the method may be extended to larger systems if a hybrid approach is followed.
which explains why plane wave basis and the Fourier transforms are prevalent in ab initio molecular dynamics simulations.
In the next subsection, we briefly present a hybrid approach which involves both ab initio molecular dynamics and molecular dynamics.
In such a method, a small region of interest is simulated with ab initio molecular dynamics, while the rest of the molecular system is approximated with molecular mechanics:
In this paper, we have presented a comprehensive, but yet concise, review of ab initio molecular dynamics from a computational perspective and from first principles.
Parrinello, "The role and perspective of ab initio molecular dynamics in the study of biological systems," Accounts of Chemical Research, vol.
Sherman, "Complexation of Cu+ in Hydrothermal NaCl Brines: Ab initio molecular dynamics and energetics," Geochimica et Cosmochimica Acta, vol.