Related papers: Scalable Molecular GW Calculations: Valence and Co…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
The application of Gaussian processes (GPs) to large data sets is limited due to heavy memory and computational requirements. A variety of methods has been proposed to enable scalability, one of which is to exploit structure in the kernel…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
In the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes…
We present a general method for accelerating by more than an order of magnitude the convolution of pixelated function on the sphere with a radially-symmetric kernel. Our method splits the kernel into a compact real-space, and a compact…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
We combine the renormalized singles (RS) Green's function with the T-Matrix approximation for the single-particle Green's function to compute quasiparticle energies for valence and core states of molecular systems. The $G_{\text{RS}}T_0$…
Time-slicing has emerged as a strategy for incorporating semiclassical propagation into real-time path integral formulation and recovering full quantum dynamics. A central step is the decomposition of a time-evolved wave function into a…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
Operator learning offers a powerful paradigm for solving parametric partial differential equations (PDEs), but scaling probabilistic neural operators such as the recently proposed Gaussian Processes Operators (GPOs) to high-dimensional,…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
We discuss the use of the Discrete Element Method (DEM) to simulate the dynamics of granular systems made up of elements with nontrivial geometries. The DEM simulator is GPU accelerated and can handle elements whose shape is defined as the…
Confined geometries such as semiconductor quantum dots are promising candidates for fabricating quantum computing devices. When several quantum dots are in proximity, spatial correlation between electrons in the system becomes significant.…
We investigate the constraint ability of the gravitational wave (GW) as the standard siren on the cosmological parameters by using the third-generation gravitational wave detector: the Einstein Telescope. We simulate the luminosity…
Partial wave analysis is a core tool in hadron spectroscopy. With the high statistics data available at facilities such as the Beijing Spectrometer III, this procedure becomes computationally very expensive. We have successfully implemented…
As ground-based gravitational-wave (GW) detectors improve in sensitivity, gravitational-wave background (GWB) signals will progressively become detectable. Currently, searches for the GWB model the signal as a power law; however, deviations…
Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…