Related papers: Improving MP2 band gaps with low-scaling approxima…
We present a novel electronic-structure modulation transistor (EMT), which can possibly be used for post-CMOS logic applications. The device principle is based on the bandwidth modulation of a midgap or near-midgap localized state in the…
We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…
We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We provide a detailed quantitative analysis of transport properties in the p-wave superconducting state of Sr2RuO4. Specifically, we calculate ultrasound attenuation rate and electronic thermal conductivity within the mean field…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…
The concept of a self-consistent field in the theory of superconductivity based on the diagram method of the time-dependent perturbation theory is presented. It is shown that the well-known Bardeen-Cooper-Schrieffer equation for the order…
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
We study the quasiparticle band gap of the hybrid organic-inorganic lead halide perovskite CH$_3$NH$_3$PbI$_3$, using many-body perturbation theory based on the $GW$ approximation. We perform a systematic analysis of the band gap…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
We analyze the role of spatial electronic correlations and, in particular, of the magnetic fluctuations in Mott insulators. A half-filled Hubbard model is solved at large strength of the repulsion U on a two-dimensional square lattice using…
We present an extension of our one-body M{\o}ller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to…
We performed point-contact spectroscopy on the binary superconductor MgB$_2$. The differential conductance shows gap-related structures which vary in width and position from contact to contact. The distribution of energy gaps shows a…
The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…
The bandstructure of gold is calculated using many-body perturbation theory (MBPT). Different approximations within the GW approach are considered. Standard single shot G0W0 corrections shift the unoccupied bands up by ~0.2 eV and the first…
Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…