Nature

Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

We present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and ...
Nature

A novel constraint-based structure learning algorithm using marginal causal prior knowledge

Causal discovery with prior knowledge is important for improving performance. We consider the incorporation of marginal causal relations, which correspond to the presence or absence of directed paths ...