New Quantum Method Revolutionizes Heavy-Element Materials Simulations
Researchers have created a new computational method that bridges quantum physics with practical materials design. The breakthrough allows for more precise simulations of heavy-element materials under extreme conditions. It also speeds up the development of next-generation technologies like spintronics and quantum computing.
The team used the phaseless auxiliary-field quantum Monte Carlo (pw-AFQMC) method to include spin-orbit coupling (SOC) in calculations. Unlike traditional approaches, this method employs a two-component Hamiltonian in the spinor basis, doubling the computational space to account for electron spin. Fully-relativistic pseudopotentials, derived from Dirac-like equations, were also integrated to handle electronic correlation and SOC effects simultaneously.
To test accuracy, the scientists calculated the dissociation energy of iodine molecules and the cohesive energy of lead. Their results matched closely with previous data: the new method predicted lead's cohesion energy at 1.88 eV/atom, compared to the experimental value of 1.83 eV/atom and density functional theory estimates of 1.80–1.90 eV/atom.
The method was further validated by predicting the transition pressure of indium phosphide. By analysing equations of state, the team determined the pressure at which the material shifts from a zinc-blende to a rock-salt structure.
This advancement improves the accuracy of materials simulations, particularly for heavier elements and extreme environments. It also opens doors for faster progress in spintronics, topological quantum computing, and advanced magnetic storage. The method's reliability has been confirmed through multiple tests on real-world materials.
