Related papers: AD-NEGF: An End-to-End Differentiable Quantum Tran…
We describe the numerical modeling of current flow in graphene heterojunctions, within the Keldysh Landauer Non-equilibrium Green's function (NEGF) formalism. By implementing a $k$-space approach along the transverse modes, coupled with…
This paper provides a new avenue for exploiting deep neural networks to improve physics-based simulation. Specifically, we integrate the classic Lagrangian mechanics with a deep autoencoder to accelerate elastic simulation of deformable…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…
The alternating direction method of multipliers (ADMM) algorithm is a powerful and flexible tool for complex optimization problems of the form $\min\{f(x)+g(y) : Ax+By=c\}$. ADMM exhibits robust empirical performance across a range of…
Creating functional Digital Twins, simulatable 3D replicas of the real world, is a central challenge in computer vision. Current methods like NeRF produce visually rich but functionally incomplete twins. The key barrier is the lack of…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
The nonuniform fast Fourier transform (NUFFT) enables spectral methods for problems with irregularly spaced samples, with applications in medical imaging, molecular dynamics, and kinetic plasma simulations. Existing implementations are…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
This work establishes that a physical system can perform statistical learning without gradient computations, via an Agnostic Equilibrium Propagation (Aeqprop) procedure that combines energy minimization, homeostatic control, and nudging…
In this review article, we present a non-equilibrium quantum transport theory for transient electron dynamics in nanodevices based on exact master equation derived with the path integral method in the fermion coherent-state representation.…
The precise simulation of turbulent flows is of immense importance in a variety of scientific and engineering fields, including climate science, freshwater science, and the development of energy-efficient manufacturing processes. Within the…
This work introduces a novel quantum algorithm for gradient-based edge detection that operates entirely within the quantum circuit model. Grayscale images are encoded using the Novel Enhanced Quantum Representation (NEQR), allowing exact…
Classical diffusion models have shown superior generative results. Exploring them in the quantum domain can advance the field of quantum generative learning. This work introduces Quantum Generative Diffusion Model (QGDM) as their simple and…
We apply the non-equilibrium Green function (NEGF) method to microscopically evaluate fission cross sections for the neutron induced $^{235}$U$(n,f)$ reaction. While the model space was restricted only to seniority zero configurations in…
Deep Neural Networks (DNNs) come into the limelight in High Energy Physics (HEP) in order to manipulate the increasing amount of data encountered in the next generation of accelerators. Recently, the HEP community has suggested Generative…
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accuracy but orders-of-magnitude faster, illustrated by ACM…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
Non-equilibrium Green's Function (NGF) method is a powerful tool for studying the evolution of quantum many-body systems. Different types of correlations can be systematically incorporated within the formalism. The time evolution of the…
The non-equilibrium quantum field dynamics is usually described in the closed-time-path formalism. The initial state correlations are introduced into the generating functional by non-local source terms. We propose a functional approach to…