A numerical hartree-fock program for diatomic molecules

It can manipulate both small molecules and macromolecules including proteins, nucleic acids and other polymers. In addition to standard features, like numerically stable molecular dynamics, fast multipole method for including all atoms in the calculation of long range potentials and robust structural optimizers, it has a flexible choice of potentials and a simple yet powerful ability to manipulate molecules and analyze individual energy terms. It also includes a graphical user interface GUI that builds molecules and offers full visualization of results.

Tags : Molecular Dynamics. ADF Abstract Numerical solutions of the Hartree-Fock HF equation of polyatomic molecules have been obtained by an extension of the numerical density-functional method of Becke and Dickson. Access to Document Link to publication in Scopus. Link to citation list in Scopus. Fingerprint Dive into the research topics of 'Grid-based numerical Hartree-Fock solutions of polyatomic molecules'.

Appendix A. Whenoneusesthefullpotential, and therefore multidimensional quadrature, the size of the quadrature grid is an important problem. In numerical solving by hyperbolic cross approximations the error is measured in the norm of the space L2 R3 N and the energy norm of the isotropic Sobolev space H1 R3 N.

In traditional trig Documents: Advanced Search Include Citations. Authors: Advanced Search Include Citations. Add To MetaCart. Citation Context The Hartree-Fock eigenvalue problem governed by the 3D integro-differential oper-ator is the basic model in ab initio electronic structure calculations.

Several years ago the idea to solve the Hartree-Fock equation by fully 3D grid based numerical approach seemed to be a fantasy, and the tensor-stru Abstract - Cited by 8 2 self - Add to MetaCart The Hartree-Fock eigenvalue problem governed by the 3D integro-differential oper-ator is the basic model in ab initio electronic structure calculations. Several years ago the idea to solve the Hartree-Fock equation by fully 3D grid based numerical approach seemed to be a fantasy, and the tensor-structured methods did not exist.

In fact, these methods evolved during the work on this challenging problem. In this paper, our recent results on the topic are outlined and the black-box Hartee-Fock solver by tensor numer-ical methods is presented. The arising 3D convolution transforms with the Newton kernel are replaced by a combination of 1D convolutions and 1D Hadamard and scalar products. The two-electron integrals are com-puted via multiple factorizations.