Related papers: Generalized relativistic small-core pseudopotentia…
We present a theoretical approach for ab initio calculations of the one-loop QED corrections to energy levels of heavy diatomic quasimolecules. This approach is based on the partial-wave expansion of the molecular wave and Green functions…
Within the context of Supersymmetric Quantum Mechanics and its related hierarchies of integrable quantum Hamiltonians and potentials, a general programme is outlined and applied to its first two simplest illustrations. Going beyond the…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
The prospect of quantum simulating lattice gauge theories opens exciting possibilities for understanding fundamental forms of matter. Here, we show that trapped ions represent a promising platform in this context when simultaneously…
The heavy quark self-energy in nonrelativistic lattice QCD is calculated to $O(\alpha_s)$ in perturbation theory. An action which includes all spin-independent relativistic corrections to order $v^2$, where $v$ is the typical heavy quark…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…
Recently, the authors presented a covariant extension of the Generalized Uncertainty Principle (GUP) with a Lorentz invariant minimum length. This opens the way for constructing and exploring the observable consequences of minimum length in…
Within a systematic approach based on nonrelativistic quantum electrodynamics (NRQED), we derive the one-loop self-energy correction of order alpha (Zalpha)^4 to the bound-electron g factor. In combination with numerical data, this analytic…
Gauge theories are the most successful theories for describing nature at its fundamental level, but obtaining analytical or numerical solutions often remains a challenge. We propose an experimental quantum simulation scheme to study ground…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
We consider the leading post-Newtonian and quantum corrections to the non-relativistic scattering amplitude of charged spin-1/2 fermions in the combined theory of general relativity and QED. The coupled Dirac-Einstein system is treated as…
We calculate the one- and two-loop corrections of order alpha(Zalpha)^6 and alpha^2(Zalpha)^6 respectively, to the Lamb shift in hydrogen-like systems using the formalism of nonrelativistic quantum electrodynamics. We obtain general results…
We study a single particle which obeys non-relativistic quantum mechanics in R^N and has Hamiltonian H = -Delta + V(r), where V(r) = sgn(q)r^q. If N \geq 2, then q > -2, and if N = 1, then q > -1. The discrete eigenvalues E_{n\ell} may be…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…