Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
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 an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
The fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However, plasmonic properties strongly depend on the actual shape and…
Based on the eigenvector continuation, which is mathematically an instance of the reduced basis method (RBM), we construct an emulator for coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb barrier.…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
The present contribution reports the first systematic finite-nucleus calculations performed using the Energy Density Functional method and a non-empirical pairing functional derived from low-momentum interactions. As a first step, the…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…
This paper investigates the stochastic optimization problem with a focus on developing scalable parallel algorithms for deep learning tasks. Our solution involves a reformation of the objective function for stochastic optimization in neural…
We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G$_0$W$_0$ approximation and the propagator theory for an…
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in…
The classical trajectory model with stochastic breakup for nuclear collision dynamics of weakly-bound nuclei is further developed. It allows a quantitative study of the importance of incomplete fusion dynamics in the angular distribution of…
We provide a framework to analyze the convergence of discretized kinetic Langevin dynamics for $M$-$\nabla$Lipschitz, $m$-convex potentials. Our approach gives convergence rates of $\mathcal{O}(m/M)$, with explicit stepsize restrictions,…
$GW$ is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional $GW$ implementation, however, its computational cost is $O(N^4)$ in the system size $N$, which prohibits its…
A comparative study of the equation of state for pure neutron matter and symmetric nuclear matter is presented using three ab initio methods based on diagrammatic expansions: coupled-cluster theory, self-consistent Green's functions, and…
Open effective field theories provide a systematic framework for describing physical systems interacting with an environment whose microscopic details are unknown, unobservable, or uncalculable. A basic step in constructing any effective…
$W$-algebras are certain algebraic structures associated to a finite dimensional Lie algebra $\mathfrak g$ and a nilpotent element $f$ via Hamiltonian reduction. In this note we give a review of a recent approach to the study of (classical…
We construct a $W_{\infty}$ gauge field theory of electrons in the lowest Landau level. For this purpose we introduce an external gauge potential $\cal A $ such that its $W_{\infty}$ gauge transformations cancel against the gauge…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…