相关论文: A fast low-rank inversion algorithm of dielectric …

We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…

By recasting the non-linear frequency-dependent $GW$ quasiparticle equation into a linear eigenvalue problem, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the…

The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…

We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…

Linear detectors such as zero forcing (ZF) or minimum mean square error (MMSE) are imperative for large/massive MIMO systems for both the downlink and uplink scenarios. However these linear detectors require matrix inversion which is…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

Full Waveform Inversion (FWI) is a technique widely used in geophysics to obtain high-resolution subsurface velocity models from waveform seismic data. Due to its large computation cost, most flavors of FWI rely only on the computation of…

Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…

Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…

While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and…

We consider the question of approximating the inverse $\mathbf W = \mathbf V^{-1}$ of the Galerkin stiffness matrix $\mathbf V$ obtained by discretizing the simple-layer operator $V$ with piecewise constant functions. The block partitioning…

Purpose: To introduce a novel method for the recovery of multi-shot diffusion weighted (MS-DW) images from echo-planar imaging (EPI) acquisitions. Methods: Current EPI-based MS-DW reconstruction methods rely on the explicit estimation of…

Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…

We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW theory. This is achieved by rigorously expanding the…

Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…

We derive a low-scaling $G_0W_0$ algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its implementation in the Slater type orbital (STO) based Amsterdam…

We present the isospin- and angular-momentum-projected nuclear density functional theory (DFT) and its applications to the isospin-breaking corrections to the superallowed beta-decay rates in the vicinity of the N=Z line. A preliminary…

Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…

A fast metasurface optimization strategy for finite-size metasurfaces modeled using integral equations is presented. The metasurfaces considered are constructed from finite patterned metallic claddings supported by grounded dielectric…