Related papers: Atomic basis functions for molecular electronic st…

We point out that a typical two-electron distribution function in atoms and molecules often called the intracule depends sensitively on the electron-electron repulsion which leads to the so-called Coulomb correlation. The difference between…

We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…

The reduced basis method is used to construct a "universal" basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to our earlier work using the…

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…

The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…

Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…

Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…

Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…

We have initiated a programme to compute the lower moments of the unpolarised and polarised deep inelastic structure functions of the nucleon in the quenched approximation. We review our progress to date.

The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…

A role of different components in the wave function of the weakly bound light nuclei states was studied within the framework of the cluster model, taking into account of orbitals "polarization". It was shown that a limited number of…

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…

Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…