Related papers: Fast construction of the Kohn--Sham response funct…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
Structure of weakly bound/unbound light nuclei is often related to the low-energy decay channels involving composite particles like deuteron or ${\alpha}$-particle. These channels are essential to understand the appearance of light nuclei…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
The $^8$Li$(n,\gamma)$$^9$Li reaction plays a critical role in several reaction chains leading to the nucleosynthesis of $A>12$ nuclei. Due to unstable nature of $^8$Li and the unavailability of neutron targets, direct measurements of this…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…
$Aims$: We revisit with new augmented accuracy the theoretical dynamics of basic isotope exchange reactions involved in the $^{12}$C/$^{13}$C, $^{16}$O/$^{18}$O, and $^{14}$N/$^{15}$N balance because these reactions have already been…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Energy-dependent sum rules are useful tools in many fields of physics. In nuclear physics, they typically involve an integration of the response function over the nuclear spectrum with a weight function composed of integer powers of the…
Using the orbitals generated by the van Leeuwen-Baerends potential, we calculate frequency dependent response properties of noble gas atoms of He, Ne and Ar and alkaline earth atoms Be and Mg, with particlar emphasis on their nonlinear…
We perform large shell model calculations for Calcium isotopes in the full fp shell by using the realistic Kuo-Brown interaction. The Calcium isotopes are especially interesting because the nearest-neighbour spacing distribution P(s) of…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…