An iterative scheme using foundation models and SSCHA enables efficient crystal structure prediction with anharmonic effects, shown to match DFT benchmarks on the H3S system from 50 to 200 GPa.
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Solving the Schrödinger equation for a crystalline potential reveals a potential-barrier affinity effect that drives interatomic electron accumulation above the barrier maximum, claimed as the fundamental mechanism for solid bonding and electride formation.
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Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics
An iterative scheme using foundation models and SSCHA enables efficient crystal structure prediction with anharmonic effects, shown to match DFT benchmarks on the H3S system from 50 to 200 GPa.
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Potential-Barrier Affinity Effect in Solid Systems
Solving the Schrödinger equation for a crystalline potential reveals a potential-barrier affinity effect that drives interatomic electron accumulation above the barrier maximum, claimed as the fundamental mechanism for solid bonding and electride formation.