Related papers: A fast low-rank inversion algorithm of dielectric …
We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives…
Full Wave Inversion (FWI) imaging scheme has many applications in engineering, geoscience and medical sciences. In this paper, a surrogate deep learning FWI approach is presented to quantify properties of materials using stress waves. Such…
This paper proposes Inverse Gram Matrix (IGM) methods to prioritize the Pairwise Reciprocal Matrix (PRM) in the Analytic Hierarchy Process. The IGM methods include Pseudo-IGM, Normalized-IGM, and Lagrange-IGM. Interestingly, the proposed…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett.57, 852 (2002)] to quantum chemical Hamiltonians. This involves two key modifications to the non-spin-adapted DMRG…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in…
Full waveform inversion (FWI) aims to reconstruct unknown physical coefficients in wave equations using the wavefield data generated from multiple incoming sources. In this work, we propose an offline-online computational strategy for…
We propose and test a method to reduce the dimensionality of Full Waveform Inversion (FWI) inputs as computational cost mitigation approach. Given modern seismic acquisition systems, the data (as input for FWI) required for an…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
Ensuring the safe and reliable operation of integrated electricity and gas systems (IEGS) requires dynamic energy flow (DEF) simulation tools that achieve high accuracy and computational efficiency. However, the inherent strong nonlinearity…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…
This paper presents an efficient parallel Adaptive Inverse Distance Weighting (AIDW) interpolation algorithm on modern Graphics Processing Unit (GPU). The presented algorithm is an improvement of our previous GPU-accelerated AIDW algorithm…
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…
We provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…