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Amplitude Amplification offers a provable speedup for search problems, which is leveraged in combinatorial optimization by Grover Adaptive Search (GAS). The protocol demands deep circuits that are challenging with regards to NISQ…

The theory of Self-Consistent Green's Function (SCGF) is reformulated in an explicit Nambu-covariant fashion for applications to many-body systems at non-zero temperature in symmetry-broken phases. This is achieved by extending the…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

In this paper, the discontinuous Galerkin based high-order gas-kinetic schemes (DG-HGKS) are developed for the three-dimensional Euler and Navier-Stokes equations. Different from the traditional discontinuous Galerkin (DG) methods with…

Time-dependent quantum transport for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green's function (NEGF) theory (Xie et.al, J. Chem. Phys. 137, 044113, 2012). In…

This paper presents a windowed Green function (WGF) method for the numerical solution of problems of elastic scattering by "locally-rough surfaces" (i.e., local perturbations of a half space), under either Dirichlet or Neumann boundary…

We propose a multi-resolution strategy that is compatible with the lattice Green's function (LGF) technique for solving viscous, incompressible flows on unbounded domains. The LGF method exploits the regularity of a finite-volume scheme on…

An atomistic model based on the spin-restricted extended Huckel theory (EHT) is presented for simulating electronic structure and I-V characteristics of graphene devices. The model is applied to zigzag and armchair graphene nano-ribbons…

The Serre-Green-Naghdi (SGN) equations provide a valuable framework for modelling fully nonlinear and weakly dispersive shallow-water flows. However, their elliptic formulation can considerably increase the computational cost compared to…

Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…

In this work we present a simulation of the semiconductor electrodes of photoelectrochemical (PEC) water splitting cells based on the nonequilibrium Green's function (NEGF) formalism. While the performance of simple PEC cells can be…

Graph convolutional networks (GCNs) are becoming increasingly popular as they can process a wide variety of data formats that prior deep neural networks cannot easily support. One key challenge in designing hardware accelerators for GCNs is…

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…

Using the 1/N_C expansion scheme and truncating the hadronic spectrum to the lowest-lying multiplets of resonances we develop a procedure to implement QCD information on the non-perturbative regime populated by resonances through the use of…

We have recently proposed a Nonequilibrium Green's Function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so called Generalized Kadanoff-Baym Ansatz the fundamental…

Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…

This contribution presents a novel Windowed Green Function (WGF) method for the solution of problems of wave propagation, scattering and radiation for structures which include open (dielectric) waveguides, waveguide junctions, as well as…

Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…

We propose a general framework for computing Retarded Green's Functions (RGFs) on quantum computers by recasting their evaluation as a problem of circuit differentiation. Our proposal is based on real-time evolution and specifically…

Advancement of nanotechnology has greatly accelerated the miniaturization of mechanical or electronic devices. This work proposes a new nanoscale spring - a graphene nanoribbon-based helicoid (GH) structure by using large-scale molecular…