Abstract In the numerical analysis of strongly correlated quantum lattice models one of the leading algorithms developed to balance the size of the effective Hilbert space and the accuracy of the simulation is the density matrix renormalization group (DMRG) algorithm, in which the run-time is dominated by the iterative diagonalization of the Hamilton operator. As the most time-dominant step of the diagonalization can be expressed as a list of dense matrix operations, the DMRG is an appealing candidate to fully utilize the computing power residing in novel kilo-processor architectures. In the paper a smart hybrid CPU–GPU implementation is presented, which exploits the power of both CPU and GPU and tolerates problems exceeding the GPU memory size. Furthermore, a new CUDA kernel has been designed for asymmetric matrix–vector multiplication to accelerate the rest of the diagonalization. Besides the evaluation of the GPU implementation, the practical limits of an FPGA implementation are also discussed.
The self-consistent solution of a Schrodinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix–matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 ... Abstract We use the graphical processing unit (GPU) to accelerate the tensor contractions, which is the most time consuming operations in the variational method based on the plaquette renormalized states. Using a frustrated Heisenberg J 1 – J 2 model on a square lattice as an example, we implement the algorithm based on the compute unified device architecture (CUDA). For a single plaquette contraction with the bond dimensions C = 3 of each rank of the tensor, results are obtained 25 times faster on GPU than on a current CPU core. This makes it possible to simulate systems with the size 8 × 8 and larger, which are extremely time consuming on a single CPU. This technology successfully relieves the computing time dependence with C , while in the CPU serial computation, the total required time scales both with C and the system size.