相关论文: Efficient full frequency GW for metals using a mul…

Quasi-monoenergetic GeV-scale protons are predicted to efficiently generate via radiation pressure acceleration (RPA) when the foil thickness is matched with the laser intensity, e.g., $L_{mat}$ at several nm to 100 nm with $10^{19}-10^{22}…

We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…

Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…

The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…

The partition function by means of the static path approximation (SPA) plus the random-phase approximation (RPA) treatment can be written as a contour integral form without solving the RPA equations for a separable interaction. This method…

This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…

We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+$U$, $G_0W_0$, $GW_0$ and DFT+DMFT methods. The calculated values of $W$, $U$ and $J$ by cRPA method are $\sim$1.1, $\sim$3.4 and $\sim$0.52 eV,…

Verification and validation of electronic structure codes are essential to ensure reliable and reproducible results in computational materials science. While density functional theory has been extensively benchmarked, systematic assessments…

The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…

Principal Component Analysis (PCA) is an efficient tool to optimize the multiparameter tests of general relativity (GR) where one tests for simultaneous deviations in multiple post-Newtonian (PN) phasing coefficients by introducing…

The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…

We describe a simple but efficient method for deriving a consistent set of monopole and dipole corrections for multi-frequency sky map data sets, allowing robust parametric component separation with the same data set. The computational core…

Pulsar timing arrays (PTAs) are searching for nanohertz-frequency gravitational waves (GWs) through cross-correlation of pulse arrival times from a set of radio pulsars. PTAs have relied upon a frequency-shift formula of the pulse, where…

In this paper, we propose a learning approach for sparse code multiple access (SCMA) signal detection by using a deep neural network via unfolding the procedure of message passing algorithm (MPA). The MPA can be converted to a sparsely…

Metagratings (MGs), sparse (periodic) composites of subwavelength polarizable particles (meta-atoms), have demonstrated highly efficient diffraction engineering capabilities via meticulous tailoring of the interaction between individual…

Given a graphical model (GM), computing its partition function is the most essential inference task, but it is computationally intractable in general. To address the issue, iterative approximation algorithms exploring certain local…

The self-screening error in the random-phase approximation (RPA) and the $GW$ approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. We here apply two of…