Related papers: Deep Learning Accelerated Quantum Transport Simula…
Methods for efficient simulations of multidimensional quantum dynamics are essential for theoretical studies of chemical systems where quantum effects are important, such as those involving rearrangements of protons or electronic…
We present an empirical model for the nearballistic transport in carbon nanotube (CNT) transistors used as strain sensors. This model describes the intrinsic effect of strain on the transport in CNTs by taking into account phonon scattering…
In this work, we have implemented an accurate machine-learning approach for predicting various key analog and RF parameters of Negative Capacitance Field-Effect Transistors (NCFETs). Visual TCAD simulator and the Python high-level language…
Quantum teleportation, a fundamental protocol in quantum information science, enables the transfer of quantum states through entangled particle pairs and classical communication channels. While ideal quantum teleportation requires maximally…
Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the…
We present results from co-designed quantum simulations of the neutrinoless double-beta decay of a simple nucleus in 1+1D quantum chromodynamics using IonQ's Forte-generation trapped-ion quantum computers. Electrons, neutrinos, and up and…
Nuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational overhead. Neglecting NQEs leads to systematic errors in…
With the rapidly increasing integration density and power density in nanoscale electronic devices, the thermal management concerning heat generation and energy harvesting becomes quite crucial. Since phonon is the major heat carrier in…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…
The one-dimensional confinement of quasiparticles in individual carbon nanotubes (CNTs) leads to extremely anisotropic electronic and optical properties. In a macroscopic ensemble of randomly oriented CNTs, this anisotropy disappears…
Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
The extent to which quantum computers can simulate physical phenomena and solve the partial differential equations (PDEs) that govern them remains a central open question. In this work, one of the most fundamental PDEs is addressed: the…
Quantum sensing techniques have been successful in pushing the sensitivity limits in numerous fields, and hold great promise for scanning probes that study nano-scale devices and novel materials. However, forming a nano-scale qubit that is…
Compute-in-memory accelerators built upon non-volatile memory devices excel in energy efficiency and latency when performing deep neural network (DNN) inference, thanks to their in-situ data processing capability. However, the stochastic…
The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the…
The description of quantum transport in the strong system-reservoir coupling regime poses a significant theoretical and computational challenge that demands specialized tools for accurate analysis. RealTimeTransport is a new open-source C++…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
Numerical utilities of the Contact Block Reduction (CBR) method in evaluating the retarded Green's function, are discussed for 3-D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k\cdotp (KP) band…
Designing platforms to control phase-coherence and interference of electron waves is a cornerstone for future quantum electronics, computing or sensing. Nanoporous graphene (NPG) consisting of linked graphene nanoribbons has recently been…