Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure
computation of large systems and will most likely continue to be the method of choice for the …

Recently, Niikura et al.[Nature (London) 421, 826 (2003) NATUAS 0028-0836
10.1038/nature01430] have applied the entanglement approach to exploit the correlation …

We study the efficiency, precision and accuracy of all-electron variational and diffusion
quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions …

This article presents SlaterGPU, a graphics processing unit (GPU) accelerated library that
uses OpenACC to numerically compute Slater‐type orbital (STO) integrals. The electron …

The performances of the algorithms employed in a previously reported program for the
calculation of integrals with Slater‐type orbitals are examined. The integrals are classified in …

In standard convention, the new complete orthonormal sets of ψ (α*)-exponential type
orbitals (ψ (α*)-ETOs) are introduced as functions of the complex or real spherical harmonics …

We present analytic refinements and applications of the deformed atomic densities method
[Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1999, 110, 4213–4220]. In this …

The two-center two-electron Coulomb and hybrid integrals arising in relativistic and
nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily …

The iterative solution of the contracted Schrödinger equation is coupled with a second-order
reduced density matrix purification procedure, which corrects its N-and S-representability …

The study of density and the role played by its atomic representation is proposed as a way
for the rationalization of chemical behavior. As this behavior has been long rationalized in …