Related papers: Automated Workflow for Accurate High-Throughput GW…
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
In nuclear and particle physics, reconciling sophisticated simulations with experimental data is vital for understanding complex systems like the Quark Gluon Plasma (QGP) generated in heavy-ion collisions. However, computational demands…
An iterative method we previously proposed to compute nuclear strength functions is developed to allow it to accurately calculate properties of individual nuclear states. The approach is based on the quasi-particle-random-phase…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
The quantum approximate optimization algorithm (QAOA) is a near-term quantum algorithm aimed at solving combinatorial optimization problems. Since its introduction, various generalizations have emerged, spanning modifications to the initial…
Despite its success in the study of spectroscopic properties, the $GW$ method presents specific methodological challenges when applied to systems with metallic screening. Here, we present an efficient and fully ab-initio implementation for…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…
The GW approximation has been widely accepted as an ab initio tool for calculating defect levels with many-electron effect included. However, the GW simulation cost increases dramatically with the system size, and, unfortunately, large…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
Approximate inference techniques are the cornerstone of probabilistic methods based on Gaussian process priors. Despite this, most work approximately optimizes standard divergence measures such as the Kullback-Leibler (KL) divergence, which…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
Gaussian processes (GPs) are flexible distributions over functions that enable high-level assumptions about unknown functions to be encoded in a parsimonious, flexible and general way. Although elegant, the application of GPs is limited by…
Scientific workflow applications have become mainstream and their automated and efficient execution on large-scale compute platforms is the object of extensive research and development. For these efforts to be successful, a solid…
A new approximate Quantum State Preparation (QSP) method is introduced, called the Walsh Series Loader (WSL). The WSL approximates quantum states defined by real-valued functions of single real variables with a depth independent of the…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…