相关论文: The LDA-1/2 method applied to atoms and molecules

The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…

In this work, we consider the error estimates and the long-time conservation or near-conservation of geometric structures, including energy, mass shell and phase-space volume, for four two-step symmetric methods applied to relativistic…

We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…

Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…

The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…

We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…

Numerical techniques to efficiently model out-of-equilibrium dynamics in interacting quantum many-body systems are key for advancing our capability to harness and understand complex quantum matter. Here we propose a new numerical approach…

We provide a method for estimating spectral gaps in low-dimensional systems. Unlike traditional phase estimation, our approach does not require ancillary qubits nor does it require well characterised gates. Instead, it only requires the…

Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…

The generalized liquid drop model (GLDM) is firstly extended to study the two-proton ($2p$) radioactivity half-lives of the ground-state of nuclei. According to the comparison between the calculated half-lives and the experimental data, it…

The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…

We estimate \Delta Gamma_d/\Gamma_d, including 1/m_b contributions and part of the next-to-leading order QCD corrections, and find it to be around 0.3%. We show the methods to measure \Delta Gamma_d/\Gamma_d by using at least two different…

In this work, the benefits of the phase fitting technique are embedded in high order discrete Lagrangian integrators. The proposed methodology creates integrators with zero phase lag in a test Lagrangian in a similar way used in phase…

We consider quantum electrodynamics (QED) corrections to the fine splitting $E(2P_{3/2}) - E(2P_{1/2})$ in the Li atom. We derive complete formulas for the $m\,\alpha^6$ and $m\,\alpha^7\,\ln\alpha$ contributions and calculate them…

The theoretical prediction of the rates of nonradiative processes in molecules is fundamental to assess their emissive properties. In this context, global harmonic models have been widely used to simulate vibronic spectra as well as…

This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…

We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long…

LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…

The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…