Related papers: A fast low-rank inversion algorithm of dielectric …
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
White's density matrix renormalization group ({DMRG}) method has been applied to the one-dimensional Ising model in a transverse field ({ITF}), in order to study the accuracy of the numerical algorithm. Due to the exact solubility of the…
Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…
Importance weighting (IW) is a golden solver for joint distribution shift, where the joint distributions differ between the training and test data. To solve this problem, IW estimates test-to-training density ratios as importance weights…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…
Full waveform inversion (FWI) is an iterative identification process that serves to minimize the misfit of model-based simulated and experimentally measured wave field data, with the goal of identifying a field of parameters for a given…
We present a $G_0W_0$ implementation that assesses the two major bottlenecks of traditional plane-waves implementations, the summations over conduction states and the inversion of the dielectric matrix, without introducing new…
As a valid metric of metric-measure spaces, Gromov-Wasserstein (GW) distance has shown the potential for matching problems of structured data like point clouds and graphs. However, its application in practice is limited due to the high…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
Extended formulation of Full Waveform Inversion (FWI), called Wavefield Reconstruction Inversion (WRI), offers potential benefits of decreasing the nonlinearity of the inverse problem by replacing the explicit inverse of the ill-conditioned…
A semiclassical distorted wave (SCDW) model with Wigner transform of one-body density matrix is presented for multistep direct $(p,p^{\prime}x)$ reactions to the continuum. The model uses Wigner distribution functions obtained in methods…
An efficient, iterative semi-implicit (SI) numerical method for the time integration of stiff wave systems is presented. Physics-based assumptions are used to derive a convergent iterative formulation of the SI scheme which enables the…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…