Related papers: Effective Coulomb interaction in actinides from li…
The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…
We employ the non-perturbative time-dependent basis function (tBF) approach to study the scattering of the deuteron on $^{208}$Pb below the Coulomb barrier. We obtain the bound and discretized scattering states of the projectile, which form…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
In electronic structure methods based on the correction of approximate density-functional theory (DFT) for systematic inaccuracies, Hubbard $U$ parameters may be used to quantify and amend the self-interaction errors ascribed to selected…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however,…
In order to investigate the electronic properties of the semiconducting van der Waals ferromagnet Cr$_2$Ge$_2$Te$_6$ (CGT), where ferromagnetic layers are bonded through van der Waals forces, we have performed angle-resolved photoemission…
We investigate the instabilities that may lead to the breakdown of the Luttinger liquid in the small-diameter (5,0) nanotubes, paying attention to the competition between the effective interaction mediated by phonon-exchange and the Coulomb…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
Relativistic $^{238}$U+$^{238}$U collisions have recently been used to extract the quadrupole shape of $^{238}$U. In this study, we employ state-of-the-art three-dimensional (3D) lattice covariant density functional theory (CDFT) with…
Several studies have emphasized the impact of long-range Coulomb interactions in lattice fermions, yet conventional Auxiliary Field Quantum Monte Carlo (QMC) methods face limitations due to their reliance on positive definite interaction…
We study the influence of electron-electron interactions on the electronic properties of disordered materials. In particular, we consider the insulating side of a metal-insulator transition where screening breaks down and the…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
Using quantum Monte Carlo techniques, we study the effects of electronic correlations on the effective electron-phonon (el-ph) coupling in a two-dimensional one-band Hubbard model. We consider a momentum-independent bare ionic el-ph…
Momentum dependent local-ansatz (MLA) wavefunction describes accurately electron correlations from the weak to intermediate Coulomb interaction regimes. We point out that the MLA can describe the correlations from the weak to strong Coulomb…
The evolution of quadrupole and octupole collectivity and their coupling is investigated in a series of even-even isotopes of the actinide Ra, Th, U, Pu, Cm, and Cf with neutron number in the interval $130\leqslant N\leqslant 150$. The…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
The quadrupole-octupole coupling and the related spectroscopic properties have been studied for the even-even light actinides $^{218-238}$Ra and $^{220-240}$Th. The Hartree-Fock-Bogoliubov approximation, based on the Gogny-D1M energy…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…