My research interest lies in both the applications and algorithms of first-principles computational methods. Currently, I am particularly interested in understanding and solving physical problems in solids and liquids by exploring the locality of Wanniers orbitals. These problems include: 1. The inverse design of superlattices with desired multifunctionalities. 2. The developments and applications of order-N exact exchange based functionals (PBE0 hybrid functional, GW quasi-particle approximation, etc.).
Xifan Wu, Karin M. Rabe, David Vanderbilt, \Interface enhancement of ferroelectricity in CaTiO3/BaTiO3 superlattices," submitted to Physical Review Letters, arXiv:1009.1448.
Xifan Wu, Eric J. Walter, Andrew M. Rappe, Roberto Car and Annabella Selloni, \Hybrid density functional calculations of the band gap of GaxIn1-xN," Physical Review B 80, 115201 (2009).
Wei Chen, Xifan Wu, and Roberto Car, \X-ray absorption signatures of the molecular environment in water and ice," Physical Review Letters 105, 017802 (2010).
Xifan Wu, Annabella Selloni, and Roberto Car, \Order N implementation of exact exchange in extended insulating system," Physical Review B 79, 085102 (Editors' Suggestions and selected for synopsis in Physics) (2009).
Xifan Wu, Massimiliano Stengle, Karin M. Rabe, and David Vanderbilt, \Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequence," Physical Review
Xifan Wu, Oswaldo Diéguez, Karin M. Rabe, and David Vanderbilt, \Wannier-based denition of layer polarizations in perovskite superlattices," Physical Review Letters 97, 107602 (2006).