Related papers: Combining Slater-type orbitals and effective core …
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
A simple method is outlined for analytic evaluation of the basic 2-electron atomic integral with integrand containing products of atomic s-type Slater orbitals and exponentially correlated function of the form $r_{ij}…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
The new complete orthonormal sets of -Laguerre type polynomials (-LTP,) are suggested. Using Schr\"odinger equation for complete orthonormal sets of -exponential type orbitals (-ETO) introduced by the author, it is shown that the origin of…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
In recent years, remarkable progress has been achieved in developing novel non-perturbative techniques for constructing valence space shell model Hamiltonians from realistic internucleon interactions. One of these methods is based on the…
We report state-of-the-art quantum Monte Carlo calculations of the singlet $n \to \pi^*$ (CO) vertical excitation energy in the acrolein molecule, extending the recent study of Bouab\c{c}a {\it et al.} [J. Chem. Phys. {\bf 130}, 114107…
We present analytical formulas for the calculation of the two-center two-electron integrals in the basis of Slater geminals and products of Slater orbitals. Our derivation starts with establishing a inhomogeneous fourth-order ordinary…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…
A compact approximate groundstate of the Kondo problem is introduced. It consists of four Slater states. The spin up and down states of the localized d-impurity are paired with two localized s-electron states of opposite spin. All the…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…