Screened spherical wave (SSW) of the Hankel function features the complete, minimal, and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP) SSW-based tight-binding linearized muffin-tin orbital (TB-LMTO) for all-electron density functional theory (DFT), and provide extensive tests on the robustness of FP-TB-LMTO and its high accuracy for first-principles material simulation. Through the introduction of double augmentation, SSW-based MTO is accurately represented on the double grids including the full-space uniform and dense radial grids. Based on the double augmentation, the accurate computation of full charge density, full potential, complex integral in the interstitial region, and the total energy are all effectively addressed to realize the FP-TB-LMTO for DFT self-consistent calculations. By calculating the total energy, band structure, phase ordering, and elastic constants for a wide variety of materials, including normal metals, compounds, and diamond-structured silicon, we demonstrate the highly accurate numerical implementation of FP-TB-LMTO for all-electron DFT in comparison with other well-established FP method. The implementation of FP-TB-LMTO based DFT offers an important tool for the accurate first-principles tight-binding electronic structure calculations, particularly important for the large-scale or strongly correlated materials.

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• Elastic modulus
• Electronic structure
• Density functional theory
• First-principles calculations