Related papers: Solving One-Electron Systems in a Novel Gaussian-S…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
This paper presents a new single-source surface integral equation (SS-SIE) to model composite penetrable objects. In the proposed formulation, the surface electric and magnetic fields on all interior boundaries are first eliminated through…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
In this report, a novel methodology based on the static coherent states approach is introduced with the capability of calculating various strong-field laser-induced nonlinearities in full dimensional single-electron molecular systems; an…
For a wide class of Hamiltonians, a novel method to obtain lower and upper bounds for the lowest energy is presented. Unlike perturbative or variational techniques, this method does not involve the computation of any integral (a…
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
A method for the calculation of the electronic structure of pyramidal self-assembled InAs/GaAs quantum dots is presented. The method is based on exploiting the exact $\bar{C}_{4}$ symmetry of the 8-band $k\cdot p$ Hamiltonian with the…
We study the question about existence i.e. stability with respect to dissociation of the spin-quartet, permutation- and reflection-symmetric ${}^4(-3)^+_g$ ($S_z=-3/2, M=-3$) state of the $(\alpha\alpha e e e)$ Coulomb system: the ${\rm…
Electron emission from hydrogen atoms induced by antiproton impact at intermediate energies is investigated using the one-centre Basis Generator Method within a semi-classical impact-parameter framework. The formulation employs a…
In this article, we study mathematically and numerically the ground states of three-component rotating spin-orbit coupled (SOC) spin-1 Bose-Einstein condensates modeled by the coupled Gross-Pitaevskii equations (CGPEs). Firstly, we…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
Employing first-principle electronic structure calculations, we study the magnetic and electronic properties of the XY (X= Mg, Ca, Sr and Y= N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline-earth…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of…
The analytic equation of state of nonideal Coulomb plasmas consisting of pointlike ions immersed in a polarizable electron background (physics/9807042) is improved, and its applicability range is considerably extended. First, the fit of the…
The quantum mechanics of two-electron systems is reviewed, starting with the ground state of the helium atom and helium-like ions, with central charge $Z\ge 2$. For Z=1, demonstrating the stability of the negative hydrogen ion, H$^-$,…
In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured features of both occupied and unoccupied states are reproduced,…