80 citations · 200 across the 13 of their papers we have counts for
13 papers
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 approximation to the Boys functions for vectorized computation
Dimitri N. Laikov
A fast approximation to the Boys functions (related to the lower incomplete gamma function of half-integer parameter) by a single closed-form analytical expression for all argument…
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…
"New Cybernetics and the Application of its Principles in Physics" and "Comment on "Quantum Solution to the Arrow-of-Time Dilemma" of L. Maccone arXiv:0802.0438"
Oleg Kupervasser, Dimitri Laikov
The first paper: We describe principles of new cybernetics and use these principles for resolution of basic physical paradoxes. It demonstrates universality of the principles of ne…