Atiyah-Hirzebruch Spectral Sequence in Band Topology: General Formalism and Topological Invariants for 230 Space Groups

We study the Atiyah-Hirzebruch spectral sequence (AHSS) for equivariant K-theory in the context of band theory. Various notions in the band theory such as irreducible representations at high-symmetric points, the compatibility relation, topological gapless and singular points naturally fits into the AHSS. As an application of the AHSS, we get the complete list of topological invariants for 230 space groups without time-reversal or particle-hole invariance. We find that a lot of torsion topological invariants appear even for symmorphic space groups.Comment: 65 pages, many figures and table

Z2-topology in nonsymmorphic crystalline insulators: Mobius twist in surface states

It has been known that an anti-unitary symmetry such as time-reversal or charge conjugation is needed to realize Z2 topological phases in non-interacting systems. Topological insulators and superconducting nanowires are representative examples of such Z2 topological matters. Here we report the first-known Z2 topological phase protected by only unitary symmetries. We show that the presence of a nonsymmorphic space group symmetry opens a possibility to realize Z2 topological phases without assuming any anti-unitary symmetry. The Z2 topological phases are constructed in various dimensions, which are closely related to each other by Hamiltonian mapping. In two and three dimensions, the Z2 phases have a surface consistent with the nonsymmorphic space group symmetry, and thus they support topological gapless surface states. Remarkably, the surface states have a unique energy dispersion with the Mobius twist, which identifies the Z2 phases experimentally. We also provide the relevant structure in the K-theory.Comment: 10 pages, 5 figure

Relativistic Internally Contracted Multireference Electron Correlation Methods

We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate electronic structure of molecules containing transition-metal and heavy elements. Our derivation and implementation of ic-MRCI and CASPT2 are based on an automatic code generator that translates second-quantized ansatze to tensor-based equations, and to efficient computer code. NEVPT2 is derived and implemented manually. The rovibrational transition energies and absorption spectra of HI and TlH are presented to demonstrate the accuracy of these methods