Related papers: GRECP/5e-MRD-CI calculation of the electronic stru…
We have measured electron-ion recombination for Fe XII forming Fe XI using a merged beams configuration at the heavy-ion storage ring TSR located at the Max Planck Institute for Nuclear Physics in Heidelberg, Germany. The measured merged…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
The first angle-resolved photoemission spectroscopy results from MgB$_2$ single crystals are reported. Close to the $\Gamma$K and $\Gamma$M directions, three distinct dispersions are observed approaching the Fermi energy, as can be assigned…
Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…
We propose an optimal entanglement concentration protocol (ECP) for nonlocal N-electron systems in a partially entangled pure state, resorting to charge detection and the projection measurement on an additional electron. For each nonlocal…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
We present a theoretical and experimental study on electronic and magneto-optical properties of p-type paramagnetic InMnAs dilute magnetic semiconductor alloys and ferromagnetic p-type InMnAs/(Al,Ga)Sb thin films in ultrahigh (> 100 T)…
We compute the two-point correlation function for spin configurations which are obtained by solving the Euclidean matching problem, for one family of points on a grid, and the second family chosen uniformly at random, when the cost depends…
Ab initio multi-reference configuration interaction calculations are performed for the Si(100) surface using a cluster approach. The convergence with respect to the cluster size is checked and the final results are taken from a $Si_{32}…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
Electronic structure descriptors are computationally efficient quantities used to construct qualitative correlations for a variety of properties. In particular, the oxygen p-band center has been used to guide material discovery and…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…