Related papers: Hylleraas-Configuration Interaction calculations o…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
The Configuration Interaction (CI) method using a very large Laguerre orbital basis is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each l ranging from 0 to 12…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
Some typical overlap/potential energy integrals which occur in the use of extended Hylleraas-configuration interaction (E-Hy-CI) functions with Slater-type orbital (STO) basis for two-electron atomic structure calculations, have been…
The energetically lowest five states of a helium atom are: He($1^1S$), He($2^3S$), He($2^1S$), He($2^3P$), and He($2^1P$). Long-range interaction coefficients $C_3$, $C_6$, $C_8$, $C_9$, and $C_{10}$ for all $S-S$ and $S-P$ pairs of these…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
Highly accurate nonrelativistic ground-state wave function and energy of the lithium atom is obtained in the Hylleraas basis set. The leading relativistic corrections,as represented by Breit-Pauli Hamiltonian, are obtained in fair agreement…
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Some typical kinetic energy integrals which arise in the application of extended Hylleraas-configuration interaction (E-Hy-CI) function in the framework of Rayleigh-Ritz method of variation, have been evaluated analytically for two-electron…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
Partitioning of helium atom's correlation energy into radial and angular contributions, although of fundamental interest, has eluded critical scrutiny. Conventionally, radial and angular correlation energies of helium atom are defined for…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
Extensive variational computations are reported for the ground state energy of the non-relativistic two-electron atom. Several different sets of basis functions were systematically explored, starting with the original scheme of Hylleraas.…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…