Related papers: NQCDynamics.jl: A Julia Package for Nonadiabatic Q…
We present a program package for the simulation of ultrafast vibration-induced autoionization dynamics in molecular anions in the manifold of the adiabatic anionic states and the discretized ionization continuum. This program, called…
Many physical and chemical processes in the condensed phase environment exhibit non-Markovian quantum dynamics. As such simulations are challenging on classical computers, we developed a variational quantum algorithm that is capable of…
We present the preliminary high-level design and features of DynamicPPL.jl, a modular library providing a lightning-fast infrastructure for probabilistic programming. Besides a computational performance that is often close to or better than…
Quantum computers hold great promise for arriving at exact simulations of nuclear dynamical processes (e.g., scattering and reactions) that are paramount to the study of nuclear matter at the limit of stability and to explaining the…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
Dynamical quantum phase transitions (DQPTs) are a class of non-equilibrium phase transitions that occur in many-body quantum systems during real-time evolution, rather than through parameter tuning as in conventional phase transitions. This…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We present the software design of Gridap, a novel finite element library written exclusively in the Julia programming language, which is being used by several research groups world-wide to simulate complex physical phenomena such as…
We present NEP-PACK a novel open-source library for the solution of nonlinear eigenvalue problems (NEPs). The package provides a framework to represent NEPs, as well as efficient implementations of many state-of-the-art algorithms. The…
We present a free open source package for high performance simulation and numerical investigation of boson samplers and, more generally, multi-photon interferometry. Our package is written in Julia, allowing C-like performance with easy…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
We present an end-to-end quantum algorithm for simulating nonlinear dynamics described by a system of stochastic dissipative differential equations with a quadratic nonlinearity. The stochastic part of the system is modeled by a Gaussian…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We present an open-source Julia-based software toolkit for solving the phase problem using dual-space iterative algorithms. The toolkit is specifically designed for aperiodic crystals and quasicrystals, supporting general space group…
We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with mid-circuit measurements and…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Besides the intrinsic noise resilience property, nonadiabatic geometric phases are of the fast evolution nature, and thus can naturally be used in constructing quantum gates with excellent performance, i.e., the so-called nonadiabatic…
Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware has raised challenging questions about how to evaluate adiabatic quantum…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…