6 papers
Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
Dimitri N. Laikov
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron…
Simple exchange hole models for long-range-corrected density functionals
Dimitri N. Laikov
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a gi…
Atomic effective potentials for starting molecular electronic structure calculations
Dimitri N. Laikov, Ksenia R. Briling
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molec…
Additive atomic approximation for relativistic effects: a two-component Hamiltonian for molecular electronic structure calculations
Dimitri N. Laikov
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin…
Atomic basis functions for molecular electronic structure calculations
Dimitri N. Laikov
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underl…
Combination of many-body and density-functional theories
Dimitri Laikov
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as i…