Related papers: Scalable approximation and solvers for ionic elect…
Qubits based on ions trapped in linear radio-frequency traps form a successful platform for quantum computing, due to their high fidelity of operations, all-to-all connectivity and degree of local control. In principle there is no…
Important features of Electron Cyclotron Resonance Ion Source (ECRIS) operation are accurately reproduced with a numerical code. The code uses the particle-in-cell technique to model a dynamics of ions in ECRIS plasma. It is shown that gas…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Here we compute the ion distribution produced by an electron beam when ion-clearing electrodes are installed. This ion density is established as an equilibrium between gas ionization and ion clearing. The transverse ion distributions are…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We give an explicit formula for the membrane potential of cells in terms of the intracellular and extracellular ionic concentrations, and derive equations for the ionic currents that flow through channels, exchangers and electrogenic pumps.…
Edge-centric distributed computations have appeared as a recent technique to improve the shortcomings of think-like-a-vertex algorithms on large scale-free networks. In order to increase parallelism on this model, edge partitioning -…
We propose a new microscopy simulation system that can depict atomistic models in a micrograph visual style, similar to results of physical electron microscopy imaging. This system is scalable, able to represent simulation of electron…
Trapped-ion quantum computing requires precise optical control for individual qubit manipulation. However, conventional free-space optics face challenges in alignment stability and scalability as the number of qubits increases. Integrated…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…
Signals recorded from neurons with extracellular planar sensors have a wide range of waveforms and amplitudes. This variety is a result of different physical conditions affecting the ion currents through a cellular membrane. The…
Recently developed deep neural models like NetGAN, CELL, and Variational Graph Autoencoders have made progress but face limitations in replicating key graph statistics on generating large graphs. Diffusion-based methods have emerged as…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Recently we have developed a robust, basis-space implementation of the iterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule. This approach has been shown to yield rapidly convergent distributed multipole expansions…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
Strongly nonlinear models of internal wave propagation for incompressible stratified Euler fluids are investigated numerically and analytically to determine the evolution of a class of initial conditions of interest in laboratory…