Related papers: Improving MP2 band gaps with low-scaling approxima…
Second-order M{\o}ller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions,…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
We report electrical transport measurements on CaMn$_{2}$Bi$_{2}$ single crystals under applied pressure. At ambient pressure and high temperatures, CaMn$_{2}$Bi$_{2}$ behaves as a single-band semimetal hosting N\'{e}el order at…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
Effective mass equations are the simplest models of carrier states in a semiconductor structures that reduce the complexity of a solid-state system to Schr\"odinger- or Pauli-like equations resempling those well known from quantum mechanics…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
Wrinkles and nanobubbles are an integral and often unavoidable part of integrating 2D van der Waals semiconductors into actual device architectures. Despite their ubiquitous nature, quantitative correlation between such spatially…
Geometrical confinement effect in exfoliated sheets of layered materials leads to significant evolution of energy dispersion with decreasing layer thickness. Molybdenum disulphide (MoS2) was recently found to exhibit indirect to direct gap…
We present improved band structure calculations of the Mg-IV-N$_2$ compounds in the quasiparticle self-consistent $GW$ approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the…
We use tunable laser based Angle Resolved Photoemission Spectroscopy to study the electronic structure of the multi-band superconductor, MgB2. These results form the base line for detailed studies of superconductivity in multi-band systems.…
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
O(\alpha^2 \ln(m_\mu/m_e)) corrections to electron energy spectrum in muon decay are computed using perturbative fragmentation function approach. The magnitude of these corrections is comparable to anticipated precision of the TWIST…
We present a systematic study of the response properties of two-band (multi-gap) superconductors with spin-singlet (s-wave) pairing correlations, which are assumed to be caused by both intraband (\lambda_{ii}, i=1,2) and interband…
We apply the modified spin-wave theory with the constraint of zero staggered magnetization to investigate normal-state spectral and magnetic properties of the 2D t-J model in the paramagnetic state. A set of self-energy equations for hole…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…