Abstract
Energy density analysis (EDA), which partitions the total energy of a molecular system into atomic contributions, has been extended to periodic-boundary-condition calculations carried out by density-functional theory using plane-wave (PW) basis functions and pseudopotentials. The present analysis method, called PW-EDA, allows us to extract local-energy information by estimating atomic energy contributions. Numerical applications to an isolated molecule ${\text{H}}_{2}\text{O}$ and the adsorption of ${\text{C}}_{2}{\text{H}}_{2}$ on the $\text{Si}(001)\text{\ensuremath{-}}(2\ifmmode\times\else\texttimes\fi{}1)$ surface confirm the reliability and usefulness of PW-EDA.
Highlights
Electronic structures on crystals and surfaces, i.e., periodic systems, are treated differently in solid-state physics and quantum chemistry
Energy density analysisEDA, which partitions the total energy of a molecular system into atomic contributions, has been extended to periodic-boundary-condition calculations carried out by density-functional theory using plane-wavePWbasis functions and pseudopotentials
In solid-state physics, densityfunctional theoryDFTwith plane-wavePWbasis functions has been used since the fast Fourier transformFFTreduces the computational cost significantly, and PW basis functions are suitable to describe the periodicity of solids.[1]
Summary
Electronic structures on crystals and surfaces, i.e., periodic systems, are treated differently in solid-state physics and quantum chemistry. In solid-state physics, densityfunctional theoryDFTwith plane-wavePWbasis functions has been used since the fast Fourier transformFFTreduces the computational cost significantly, and PW basis functions are suitable to describe the periodicity of solids.[1] The PW-based DFT calculations are combined with pseudopotentials, which replace core electrons. This approach is based on a periodic model under the periodic boundary conditionPBC. The PBC models with GTOs have been developed.[6,7,8,9] the difference in the computational methods between solid-state physics and quantum chemistry seems to be basis functions: PW and GTO basis functions. We propose PW-based energy density analysisPW-EDA, which is an alternative energy partitioning using the spacepartitioning function for PW-based calculations
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