Density functional theory (DFT) has been widely used to understand ground and excited state properties of semiconductor and metallic materials. However, high scaling of conventional DFT methods limits its application in complex materials like nanomaterials due to large modeling system sizes. Stochastic DFT, which is a linear scaling DFT method in many cases, uses stochastic orbitals which are superpositions of occupied orbitals to calculate various ground and excited properties. Although stochastic DFT does not assume localized density matrix, it introduces noises in all calculated quantities. Noise reduction techniques are necessary to improve accuracy and efficiency. These noise reduction techniques will be introduced and benchmark tests of these methods to semiconductor and metallic systems will be discussed.

Noise reduction in stochastic density functional theory

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ACS Fall 2022

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