Related papers: Static correlation and electron localization in mo…
We develop a microscopic theory of disorder-induced localization for a quantum particle moving in a fully ionized classical one-component plasma, within the static-fluctuation approximation. The random potential acting on the particle…
In conformal field theory, key properties of spin-1/2 chains, such as the ground state energy per site and the excitation gap scale with dimerization delta as delta^alpha with known exponents alpha and logarithmic corrections. The…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
The effects of ground-state correlations on the damping of isovector giant dipole resonances in $LS$ closed shell nuclei $^{16}$O and $^{40}$Ca are studied using extended random-phase-approximation (RPA) approaches derived from the…
We theoretically investigate the laser wavelength dependence of asymmetric dissociation of H$_2^+$. It is found that the electron localization in molecular dissociation is significantly manipulated by varying the wavelength of the driving…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
We study decoherence of nuclear spins in a nanoscale GaAs device based on resistively detected nuclear magnetic resonance (NMR). We demonstrate how the spin echo technique can be modified for our system, and this is compared to the damping…
The scaling of nuclear spin-dependent parity violating effects with increasing nuclear charge $Z$ is discussed in two series of isovalent open-shell diatomic molecules. The parameter $W_\mathrm{a}$ characterising the strength of parity…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
We report the first three-dimensional wavevector analysis of the jellium exchange-correlation (xc) surface energy in the random-phase approximation (RPA). The RPA accurately describes long-range xc effects which are challenging for…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
The interaction of spatially small dipoles with nucleons, nuclei is calculated in the DGLAP approximation at the top of HERA energies and found to be close to the $S$-channel unitarity limit in the case of the color octet dipoles. The DGLAP…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
We present an approximation scheme for the calculation of the principal excitation energies and transition moments of finite many-body systems. The scheme is derived from a first order approximation to the self energy of a recently proposed…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…
Interacting quantum spin models are remarkably useful for describing different types of physical, chemical, and biological systems. Significant understanding of their equilibrium properties has been achieved to date, especially for the case…
We generalize the recently introduced single-boson exchange formalism to nonlocal interactions. In the functional renormalization group application to the extended Hubbard model in two dimensions, we show that the flow of the rest function…
We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the…