Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme
Kohei Tada, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka
Topics & Concepts
AntiferromagnetismPlane waveProjection (relational algebra)Scheme (mathematics)Plane (geometry)Density functional theorySpin (aerodynamics)Statistical physicsComputational physicsPhysicsChemistryComputational chemistryMathematicsAlgorithmCondensed matter physicsQuantum mechanicsMathematical analysisThermodynamicsGeometryMagnetism in coordination complexesAdvanced Chemical Physics StudiesAdvanced NMR Techniques and Applications