Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma
PulseAugur coverage of Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma — every cluster mentioning Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma across labs, papers, and developer communities, ranked by signal.
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New physics-aligned methods boost MLIP generalization
Researchers have developed new methods, OrthoNormal-Loss (ON-Loss) and Grassmann Restricted Occupied-Orbital Training (GROOT), to improve the generalization capabilities of machine-learned interatomic potentials (MLIPs)…
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New ML models improve electronic ground-state prediction with physics-aligned training
Researchers have developed new machine learning models for electronic ground-state prediction that significantly improve generalization capabilities beyond current methods. By incorporating physical constraints derived …
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New AI Model AIDEN Accelerates Materials Science Calculations
Researchers have developed AIDEN, an Atomic-Interaction Density Equivariant Network, designed to solve real-space charge density problems. This deep learning model separates element-dependent densities from environmenta…