The recent work of Delabaere and Trinh (2000 J. Phys. A 33 8771) discovered the existence of PT -symmetry breaking, complex energy, L2 solutions for the one dimensional Hamiltonian, P 2 + iX3 + iÎ±X,â€¦ (More)

We present parallelization of a quantum-chemical tree-code for linear scaling computation of the Coulomb matrix. Equal time partition is used to load balance computation of the Coulomb matrix. Equalâ€¦ (More)

This paper presents a novel implementation of parallel sparse matrix-matrix multiplication using distributed memory systems on heterogeneous hardware architecture. The proposed algorithm is expectedâ€¦ (More)

In this paper, we describe the formative activities related to HPC applications and TeraGrid at Texas Southern University (TSU). TSU is an urban MSI (minority serving institution) and HBCU with aâ€¦ (More)

There is an extreme shortage of minority students entering STEM fields in general, and computational science in particular. Therefore, a large segment of the national population has potential forâ€¦ (More)

The application of theoretical methods based on density-functional theory is known to provide atomic and cell parameters in very good agreement with experimental values. Recently, construction of theâ€¦ (More)

A translationally invariant formulation of the Hartree-Fock (HF) Gamma-point approximation is presented. This formulation is achieved through introduction of the minimum image convention (MIC) at theâ€¦ (More)

Linear scaling quantum chemical methods for density functional theory are extended to the condensed phase at the Gamma point. For the two-electron Coulomb matrix, this is achieved with a tree-codeâ€¦ (More)