Related papers: Optimized Dirac Woods-Saxon basis for covariant de…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
The spin symmetry in the Dirac sea has been investigated with relativistic Brueckner-Hartree-Fock theory using the bare nucleon-nucleon interaction. Taking the nucleus $^{16}$O as an example and comparing the theoretical results with the…
We present a weak-relativistic limit comparison between the Kohn-Sham-Dirac equation and its approximate form containing the exchange coupling, which is used in almost all relativistic codes of density-functional theory. For these two…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
An extended bosonic coherent basis has been shown by Chen et al to provide numerically exact solutions of the finite-size Dicke model. The advantages in employing this basis, as compared with the photon number (Fock) basis, are exhibited to…
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…
We obtain the energy eigenvalues and radial wave functions of the D-Dimensional Dirac equation in the case of spin symmetry for Woods-Saxon potential in minimal length formalism. The radial part of the D-Dimensional Dirac equation is solved…
The ambiguity involved in the definition of effective-mass Hamiltonians for nonrelativistic models is resolved using the Dirac equation. The multistep approximation is extended for relativistic cases allowing the treatment of arbitrary…
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density functional approximations (DFAs) offer a good balance of…
We construct a tridiagonal matrix representation for the three dimensions Dirac-Coulomb Hamiltonian that provides for a simple and straightforward relativistic extension of the complex scaling method. Besides the Coulomb interaction,…
In this article, we study the Dirac spectrum of typical hyperbolic surfaces of finite area, equipped with a nontrivial spin structure (so that the Dirac spectrum is discrete). For random Weil-Petersson surfaces of large genus $g$ with…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
Approximate bound state solutions of the Dirac equation with -deformed Woods-Saxon plus a new generalized ring-shaped potential are obtained for any arbitrary L-state. The energy eigenvalue equation and corresponding two-component wave…
We discuss two different approximation schemes for the self-consistent solution of the {\it relativistic} Brueckner-Hartree-Fock equation for finite nuclei. In the first scheme, the Dirac effects are deduced from corresponding nuclear…
We establish global existence and derive sharp pointwise decay estimates of solutions to cubic Dirac and Dirac-Klein-Gordon systems on a curved background, close to the Minkowski spacetime. By squaring the Dirac operator, we reduce the…