Talks报告
Invited and contributed talks.
Invited特邀报告
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Reduced density matrix functional theory for periodic systems
Abstract摘要
Reduced density matrix functional theory (RDMFT) offers a route beyond standard Kohn–Sham DFT by treating the one-particle reduced density matrix as the basic variable, with natural occupations that can capture strong correlation. I will discuss recent progress on formulating and implementing RDMFT for periodic solids, including practical choices for functionals, occupation and natural orbital optimization, and connections to plane-wave and numerical atomic-orbital frameworks relevant to ABACUS.