80 citations · 200 across the 13 of their papers we have counts for
11 papers · 1 filter
Nonlocal van der Waals density functional made faster
Dimitri N. Laikov
A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in te…
Global approximations to the error function of real argument for vectorized computation
Dimitri N. Laikov
The error function of real argument can be approximated to a given uniform relative accuracy by a single closed-form expression for the whole variable range either in terms of addi…
Spherical-harmonic-analysis-based optimization of atomic weighting functions for multicenter numerical integration in molecules
Dimitri N. Laikov
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weightin…
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…
A reversible numerical integrator of the isokinetic equations of motion
Dimitri Laikov
An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discreti…
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…
A new parametrizable model of molecular electronic structure
Dimitri N. Laikov
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-elect…