Related papers: Improving MP2 band gaps with low-scaling approxima…
Based on the self-consistent T-matrix approximation (SCTMA), analytical theory of density of states (DOS) in three-dimensional quantum magnets with the bond disorder is proposed. It successfully describes DOS in both cases of resonant and…
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground state correlation energy that is…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
In periodic media gap solitons with frequencies inside a spectral gap but close to a spectral band can be formally approximated by a slowly varying envelope ansatz. The ansatz is based on the linear Bloch waves at the edge of the band and…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
The bulk electronic properties of compensated topological insulators are strongly affected by the self-organized formation of charge puddles at low temperature, but their response in the microwave frequency range is little studied. We…
We propose an efficient analytical representation of the frequency-dependent $GW$ self-energy $\Sigma$ via a multipole approximation (MPA-$\Sigma$). The multipole-Pad\'e model for the self-energy is interpolated from a small set of…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
We show that the perturbative expansion of the two-level correlation function, $R(\omega)$, in disordered conductors can be understood semiclassically in terms of self-intersecting particle trajectories. This requires the extension of the…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Understanding the system-level spectral immittance response of capacitive energy storage devices with analytically tractable physics-based models is not only important for the progress of the technology, but also allows to develop new…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
We present a many-body expansion (MBE) formulation and implementation for efficient computation of analytical energy gradients from OSV-MP2 theory based on our earlier work (Zhou et al. J. Chem. Theory Comput. 2020, 16, 196-210). The…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
The production of o(1/g^2) particles in a weakly-coupled theory is believed to be non-perturbatively suppressed. I comment on the prospects of (a) establishing this rigorously, and (b) estimating the effect to exponential accuracy…
The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…
The study of the anisotropic superconductor MgB2 using a combination of scanning tunneling microscopy and spectroscopy reveals two distinct energy gaps at Delta1=2.3 meV and Delta2=7.1 meV. Different spectral weights of the partial…