One of the most fascinating issues in modern condensed matter physics is to understand highly-correlated electronic structures and propose their novel device designs toward the reduced carbon-dioxide future. Among various developed numerical approaches for highly-correlated electrons, the density matrix renormalization group (DMRG) has been widely accepted as the most promising numerical scheme compared to Monte Carlo and exact diagonalization in terms of accuracy and accessible system size. In fact, DMRG almost perfectly resolves one-dimensional chain like long quantum systems. In this paper, we suggest its extended approach toward higher-dimensional systems by high-performanc computing techniques. The computing target in DMRG is a huge non-uniform sparse matrix diagonalization. In order to efficiently parallelize the part, we implement communication step doubling together with reuse of the mid-point data between the doubled two steps to avoid severe bottleneck of all-to-all communications essential for the diagonalization. The technique is successful even for clusters composed of more than 1000 cores and offers a trustworthy exploration way for two-dimensional highly-correlated systems.

In order to study quantum many-body problems, we develop two matrix diagonalization codes, which solve only the ground state and all quantum states, respectively. The target model in both codes is the Hubbard model with confinement potential which describes an atomic Fermi gas loaded on an optical lattice and partly High-Tc cuprate superconductor. For the former code, we obtain 18.692TFlops (57% of the peak) as the best performance on the Earth Simulator when calculating the ground state of 100-billion dimensional matrix. From these large-scale calculations, we find atomic-scale inhomogeneous superfluid state which is now a challenging subject for physicists. For the latter code, we succeed in solving the matrix whose dimension is 375,000 with locally 24.6TFlops (75% of the peak). The calculations reveal that a change from Schrodinger's cat to classical like one can be controlled by tuning the interaction. This is a marked contrast to the general concept.

In order to study a possibility of superfluidity in trapped atomic Fermi gases loaded on optical lattices, we implement an exact diagonalization code for the trapped Hubbard model on the Earth Simulator. Comparing two diagonalization algorithms, we find that the performance of the preconditioned conjugate gradient (PCG) method is 1.5 times superior to the conventional Lanczos one since the PCG method can conceal the communication overhead much more efficiently. Consequently, the PCG method shows 16.447 TFlops (50.2% of the peak) on 512 nodes. On the other hand, we succeed in solving a 159-billion-dimensional matrix by using the conventional Lanczos method. To our knowledge, this dimension is a world-record. Numerical results reveal that an unconventional type of superfluidity specific to the confined system develops under repulsive interaction.