Synergistic Optimization of Lattice and Spin in Atomic Scale Simulation of Magnetic Materials

Abstract Spin-lattice coupling represents a forefront area of research in modern condensed matter physics and materials science. A key challenge lies in determining the ground state configurations of spins and lattices given this strong coupling, complicated by their evolution adherence to distinct governing equations. This study introduces a novel synergistic optimization framework for lattice and spin optimization in magnetic materials, overcoming the conventional separation approach. Employing a ``pseudo-atomic" method, simultaneous optimization of atomic and spin configurations enhances accuracy and speed, avoiding local minima. Applied to face-centered cubic iron, this approach outperforms iterative methods in convergence, offering a robust tool for complex spin-lattice coupling problems and paving a path for addressing high-dimensional optimization problems.