Tag: Density functional theory
Screening finds 180 materials with significant altermagnetic spin splitting
What the study found The study found 180 materials with significant altermagnetic spin splitting. These materials include both metallic and semiconducting systems, and some representative cases discussed are UCr2Si2C, NbMnP, and YRuO3. Why the authors say this matters The authors say altermagnetism is promising for next-generation spintronics because it can produce sizable spin splitting in…
EAC-Net predicts charge density with high accuracy
What the study found EAC-Net is a model for predicting real-space charge density that combines accuracy with a physically grounded atomic decomposition. The authors report that it can achieve errors typically below 1% across the periodic table and generalize well to diverse chemical environments. Why the authors say this matters The study suggests that EAC-Net…
Method speeds up TDDFT calculations for XRTS analysis
What the study found The study found a broadly applicable method for improving the efficiency of time-dependent density functional theory (TDDFT) calculations used to model X-ray Thomson scattering (XRTS) and related dynamic material properties. The authors report speed-ups of up to an order of magnitude without introducing any significant bias. Why the authors say this…
Additive covalent radii fitted for near-sixfold metal bonds
Additive covalent radii for sixfold metal-metal bonded dimers across transition metals and actinides with 12 valence electrons in (1σ)²(2σ)²π⁴δ⁴ configuration.
Structural modification improved catechin antioxidant and lipid-solubility traits
DFT computational study reveals how structural modifications of catechins enhance antioxidant activity and lipid solubility simultaneously, overcoming traditional polarity-bioavailability.
