AI 中文总结
研究针对超导第一性原理研究常忽略非谐效应的问题，引入ah-SCDFT方法，将非谐修正纳入标准SCDFT，适度增加计算成本实现高保真预测，通过应用于MgB2验证了该方法的有效性和可靠性，可用于超导定量研究及预测新超导材料。
AI 中文摘要
超导的第一性原理研究通常忽略非谐效应（AHE），尽管其在许多材料中对实现定量精度起着关键作用。为弥补这一差距，我们引入了一种通用计算方法，称为非谐超导密度泛函理论（ah-SCDFT），它将非谐修正系统地纳入标准SCDFT。该方法只需在有限数量的超导计算收敛步骤中适度增加计算成本，就能对超导特性进行高保真预测。我们将ah-SCDFT应用于典型超导体MgB2，证明了其有效性和可靠性，能准确再现其在环境条件和外加压力下的超导行为，与实验结果高度吻合。我们的结果表明ah-SCDFT是一种用于超导定量可靠研究的强大、高效且广泛适用的方法，也是预测新超导材料的有前途的工具。
英文摘要
First-principles studies of superconductivity often neglect anharmonic effects (AHE), despite their crucial role in achieving quantitative accuracy in many materials. To bridge this gap, we introduce a general computational approach, termed anharmonic superconducting density functional theory (ah-SCDFT) which systematically incorporates anharmonic corrections into standard SCDFT. This approach allows for high-fidelity predictions of superconducting properties with only a modest increase in computational cost for a limited number of superconducting calculation convergence steps. We demonstrate the effectiveness and reliability of ah-SCDFT by applying it to the prototypical superconductor MgB2, accurately reproducing its superconducting behavior under both ambient conditions and applied pressure in excellent agreement with experiment. Our results establish ah-SCDFT as a powerful, efficient, and broadly applicable approach for quantitatively reliable studies of superconductivity and a promising tool for the prediction of new superconducting materials.
Comments7 pages, 4 figures
Journal refPhysical Review B 113, 214521 (2026)
