Related papers: Atomic effective potentials for starting molecular…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implemented in any Gaussian-basis quantum chemistry code in terms of…
We study the electronic properties of charged fullerenes and onion-like structures in the framework of a simple physical model and show the existence of a system of discrete short-lifetime quantum levels for electrons in the model well…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Optical model potentials for elastic nucleon nucleus scattering are calculated for a number of target nuclides from a full-folding integral of two different realistic target density matrices together with full off-shell nucleon-nucleon…
A new model potential is introduced to describe the hollow nanospheres such as fullerene and molecular structures and to obtain their electronic properties. A closed analytical solution of the corresponding treatment is given within the…
We demonstrate that $V^{N-M}$ approximation is a good starting point for the configuration interaction calculations for many-electron atoms and ions. $N$ is the total number of electrons in the neutral atom, $M$ is the number of valence…
The microscopic nucleus-nucleus optical potential is constructed basing on two patterns for real and imaginary parts, each calculated in the framework of microscopic models and multiplied by two normalizing factors, the free parameters,…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
Using a complex model potential, we have calculated the total, integrated elastic, momentum transfer, absorption, and differential cross sections for positrons scattered from molecular hydrogen. The widely available software package…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
New sets of functions with arbitrary large finite cardinality are constructed for two-electron atoms. Functions from these sets exactly satisfy the Kato's cusp conditions. The new functions are special linear combinations of Hylleraas-…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms,…