On DFT Molecular Simulation for Non-Adaptive Kernel Approximation

Maharavo  Randrianarivony

doi:10.4236/ampc.2014.46013

Maharavo Randrianarivony

Abstract: Using accurate quantum energy computations in nanotechnologic applications is usually very computationally intensive. That makes it difficult to apply in subsequent quantum simulation. In this paper, we present some preliminary results pertaining to stochastic methods for alleviating the numerical expense of quantum estimations. The initial information about the quantum energy originates from the Density Functional Theory. The determination of the parameters is performed by using methods stemming from machine learning. We survey the covariance method using marginal likelihood for the statistical simulation. More emphasis is put at the position of equilibrium where the total atomic energy attains its minimum. The originally intensive data can be reproduced efficiently without losing accuracy. A significant acceleration gain is perceived by using the proposed method.

Keywords: DFT, Energy, Stochastic, Covariance, Hyperparameter

Cite this paper: Randrianarivony, M. (2014) On DFT Molecular Simulation for Non-Adaptive Kernel Approximation. Advances in Materials Physics and Chemistry, 4, 105-115. doi: 10.4236/ampc.2014.46013.

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