Ruqian Wu is an expert in developing and applying density functional theory and modeling approaches for studies of different issues in physics, chemistry, and materials science. He is a pioneer in ab initio studies of magnetic properties of solids and molecules such as magnetic anisotropy and magneto-optical properties including X-ray magnetic circular dichroism. The current theoretical research of Wu’s group focuses on spin and vibration excitations in magnetic molecules and molecular junctions and topological materials with unique quantum properties. His group has forged strong collaborations with many experimental groups and explored new research areas in quantum science such as detecting quantum spin states in molecules, establishing new rules for spin lifetime in phonon bath, and developing rare-earth or actinides based magnetic materials.