Tag: electronic structure

A new algorithm called RO-VQE uses randomized orbital sampling to achieve ground-state energy accuracy comparable to systematic methods in quantum ...

Researchers have benchmarked a grafting-assisted molecular tailoring approach that achieves gold-standard coupled-cluster electronic energies with sub-milli-Hartree precision while dramatically reducing ...

Density functional theory calculations indicate that 16.66% bismuth doping reduces the bandgap of α-Al₂O₃ from 6.47 eV to 2.90 eV ...

A new perspective article argues that machine learning serves functional materials research best as a practical navigator that prioritizes candidates ...

A new review argues that adding trace elements below 0.5 weight percent can strengthen gold through coupled precipitation, grain boundary ...

A nickel–cobalt alloy catalyst anchored on nitrogen-doped carbon nanotubes achieved low overpotentials for both water-splitting half-reactions and ran stably in ...

A new equivariant graph neural network predicts charge density and band structures across the periodic table more than ten times ...

Spectroscopy and density functional theory provided the first reported characterization of methyl 6-bromo-2-naphthoate, including distinct vibrational modes, anharmonic bands and ...

An optimized PtCoLa intermetallic showed higher intrinsic oxygen-reduction activity than commercial Pt/C and retained structural stability under harsh conditions.

A new review maps quantum algorithms onto every stage of drug discovery, quantifying the enormous hardware gap between today's noisy ...