Related papers: Accelerating Nonequilibrium Green functions simula…
The choice of numerical integrator in approximating solutions to dynamic partial differential equations depends on the smallest time-scale of the problem at hand. Large-scale deformations in elastic solids contain both shear waves and bulk…
Classical molecular dynamics (MD) simulations are important tools in life and material sciences since they allow studying chemical and biological processes in detail. However, the inherent scalability problem of particle-particle…
$N$-body simulation serves as a critical method for modeling cosmic evolution and poses a significant challenge in high-performance computing. We present CUBE2, an open-source cosmological $N$-body code emphasizing memory efficiency,…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
An algorithm for a family of self-starting high-order implicit time integration schemes with controllable numerical dissipation is proposed for both linear and nonlinear transient problems. This work builds on the previous works of the…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
We leverage physics-embedded differentiable graph network simulators (GNS) to accelerate particulate and fluid simulations to solve forward and inverse problems. GNS represents the domain as a graph with particles as nodes and learned…
We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths)…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Warm dense matter--an exotic, highly compressed state on the boarder between solid and plasma phases is of high current interest, in particular for compact astrophysical objects, high pressure laboratory systems, and inertial confinement…
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…
Numerical simulators are essential tools in the study of natural fluid-systems, but their performance often limits application in practice. Recent machine-learning approaches have demonstrated their ability to accelerate spatio-temporal…
Neural Radiance Fields (NeRF) enables 3D scene reconstruction from several 2D images but incurs high rendering latency via its point-sampling design. 3D Gaussian Splatting (3DGS) improves on NeRF with explicit scene representation and an…
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…
Driven by Moore's Law, the dimensions of transistors have been pushed down to the nanometer scale. Advanced quantum transport (QT) solvers are required to accurately simulate such nano-devices. The non-equilibrium Green's function (NEGF)…
In this report we present a network-level multi-core energy model and a software development process workflow that allows software developers to estimate the energy consumption of multi-core embedded programs. This work focuses on a high…
The quantum Hall effect in Graphene nano-ribbons (GNR) is investigated with the non-equilibrium Green s function (NEGF) based quantum transport model in the ballistic regime. The nearest neighbor tight-binding model based on pz orbital…
In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…
Recently, 3D Gaussian splatting (3D-GS) has gained popularity in novel-view scene synthesis. It addresses the challenges of lengthy training times and slow rendering speeds associated with Neural Radiance Fields (NeRFs). Through rapid,…