Related papers: Efficient implementation of the quasiparticle self…
We propose a CPU-GPU heterogeneous computing method for solving time-evolution partial differential equation problems many times with guaranteed accuracy, in short time-to-solution and low energy-to-solution. On a single-GH200 node, the…
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based on the GW approximation and the `GW plus cumulant'…
We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the…
The discontinuous Galerkin (DG) finite element method is conservative, lends itself well to parallelization, and is high-order accurate due to its close affinity with the theory of quadrature and orthogonal polynomials. When applied with an…
Quantum algorithms are still challenging to solve linear systems of equations on real devices. This challenge arises from the need for deep circuits and numerous ancilla qubits. We introduce the quantum conjugate gradient (QCG) method using…
We have implemented a GPU version of the Jefimenko's equations -- JefiGPU. Given the proper distributions of the source terms $\rho$ (charge density) and $\mathbf{J}$ (current density) in the source volume, the algorithm gives the…
Most scientific domains elicit the development of efficient algorithms and accessible scientific software. This thesis unifies our developments in three broad domains: Quasi-Monte Carlo (QMC) methods for efficient high-dimensional…
The study of transport coefficients of strongly interacting matter got impetus after the discovery of perfect fluid ever created at ultrarelativistic heavy ion collision experiments. In this article, we have calculated one such coefficient…
The graphics processing unit (GPU) has emerged as a powerful and cost effective processor for general performance computing. GPUs are capable of an order of magnitude more floating-point operations per second as compared to modern central…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
This dissertation presents the design, implementation and evaluation of GPU-accelerated simulation frameworks for Evolutionary Spatial Cyclic Games (ESCGs), a class of agent-based models used to study ecological and evolutionary dynamics.…
The increasing control complexity of Noisy Intermediate-Scale Quantum (NISQ) systems underlines the necessity of integrating quantum hardware with quantum software. While mapping heterogeneous quantum-classical computing (HQCC) algorithms…
In this paper, we present a GPU implementation of a two-dimensional shallow water model. Water simulations are useful for modeling floods, river/reservoir behavior, and dam break scenarios. Our GPU implementation shows vast performance…
We present GPU implementations of two fast force calculation methods, based on series expansions of the Poisson equation. One is the Self-Consistent Field (SCF) method, which is a Fourier-like expansion of the density field in some basis…
In this paper, we consider the quasi-gas-dynamic (QGD) model in a multiscale environment. The model equations can be regarded as a hyperbolic regularization and are derived from kinetic equations. So far, the research on QGD models has been…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
We present VarP-GP, a new cost-efficient Bayesian emulator for expensive computational models with variable statistical precision. We focus on the interpretation of measurements of the quark-gluon plasma (QGP) generated in high-energy…
Quasiperiodic systems are important space-filling ordered structures, without decay and translational invariance. How to solve quasiperiodic systems accurately and efficiently is of great challenge. A useful approach, the projection method…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…