Related papers: Saturated configuration interaction calculations f…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
Coherent hard exclusive reactions on light nuclei provide access to their quark and gluon structure and enable three-dimensional tomography of these complex systems. We study deeply virtual Compton scattering on a helium-4 target, including…
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…
We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $\Gamma$-weighted density of states…
We present a novel generalization of the chain mapping technique that applies to multi-atom, multimode systems by making use of coupling matrix transformations. This is extremely useful for tensor network simulations of multimode Dicke…
The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell calculation is…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
Considering disordered electron systems we suggest a scheme that allows us to include an electron-electron interaction into a supermatrix sigma-model. The method is based on replacing the initial model of interacting electons by a fully…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
Atomistic pseudopotential plus configuration interaction calculations of the energy needed to charge dots by either electrons or holes are described, and contrasted with the widely used, but highly simplified two-dimensional parabolic…
The possibility to use perturbation theory to systematically improve calculations on circular quantum dots is investigated. A few different starting points, including Hartree-Fock, are tested and the importance of correla- tion is…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
We use a self-assembled two-dimensional Coulomb crystal of $\sim 70$ ions in the presence of an external transverse field to engineer a simulator of the Dicke Hamiltonian, an iconic model in quantum optics which features a quantum phase…
A systematic numerical investigation of a recently developed nuclear structure approach is presented which diagonalizes the Hamiltonian in the space of the symmetry-projected Hartree-Fock-Bogoliubov (HFB) vacuum and symmetry-projected…
A systematic study of energy spectra throughout the rare-earth region (even-even nuclei from $_{58}$Ce to $_{74}$W) is carried out in the framework of the interacting boson model (IBM), leading to an accurate description of the…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…