相关论文: Exploring approximations to the GW self-energy ion…
There is presently a great interest in studying static and dynamic properties of highly charged ions that can be produced in large particle accelerators, like that at GSI in Darmstadt. To perform corresponding theoretical calculations with…
We suggest that Hamiltonian matrix elements between physical states in QCD might be approximated, in Coulomb gauge, by "lattice-improved" tree diagrams; i.e. tree diagram contributions with dressed ghost, transverse gluon, and Coulomb…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
Simple few-body systems often serve as theoretical laboratories across various branches of theoretical physics. A prominent example is the two-electron Harmonium model, which has been widely studied over the past three decades to gain…
Recent advances in the treatment of scattering of charged composite particles are reviewed. In a first part I report on developments of the theory. Specifically I describe the recent completion of the derivation of the co-ordinate space…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
Consistency with the Maxwell equations determines how matter must be coupled to the electro-magnetic field (EMF) within the minimal coupling scheme. Specifically, if the Hamiltonian includes just a short-range repulsion among the conduction…
We investigate the analytic structure of solutions of non-relativistic Schr"odinger equations describing Coulombic many-particle systems. We prove the following: Let psi(x) with x=(x_1,...,x_N) in R^{3N} denote an N-electron wavefunction of…
The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error…
We address an issue of how to accurately include the self energy effect of the screened electron-electron Coulomb interaction in the phonon-mediated superconductors from first principles. In the Eliashberg theory for superconductors, self…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…
We present an improved version of the Wong formula for heavy-ion fusion, where the parameters of the parabolic approximation of the Coulomb barrier are replaced by parameters of the l-dependent potential at an effective partial-wave. A…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
We compare the effect of single qubit incoherent and coherent errors on the logical error rate of the Steane [[7,1,3]] quantum error correction code by performing an exact full-density-matrix simulation of an error correction step. We find…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) is a promising technique to compute accurate core-electron binding energies (BEs).…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…