Related papers: Quadratic Scaling Bosonic Path Integral Molecular …
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
Reduced-order particle-in-cell (PIC) scheme is a novel modeling approach that enables computationally efficient electrostatic kinetic simulations of plasma. In our previous publications, we demonstrated the potentials of a preliminary…
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with…
We show that the effect of a Gaussian Bosonic environment linearly coupled to a quantum system can be simulated by a stochastic Lindblad master equation characterized by a set of ancillary Bosonic modes initially at zero temperature and…
Path integral techniques in collective fields are shown to be a useful analytical tool to reformulate a field theory defined in terms of microscopic quark (gluon) degrees of freedom as an effective theory of collective boson (meson) fields.…
Quantum computers are expected to give major speed-ups for the simulation of quantum systems. In these conference proceedings, we discuss quantum algorithms for the simulation of perturbative Quantum Chromodynamics (QCD) processes. In…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
We present a collocated-grid framework for Direct Numerical Simulations of polydisperse particles submerged in a viscous fluid. The fluid-particle forces are coupled with the Immersed Boundary Method (IBM) while the particle-particle forces…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
The realization of robust universal quantum computation with any platform ultimately requires both the coherent storage of quantum information and (at least) one entangling operation between individual elements. The use of…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…
Quadratic bosonic Hamiltonians and their associated unitary transformations form a fundamental class of operations in quantum optics, modelling key processes such as squeezing, displacement, and beam-splitting. Their Heisenberg-picture…
This article presents new algorithms for massively parallel granular dynamics simulations on distributed memory architectures using a domain partitioning approach. Collisions are modelled with hard contacts in order to hide their…
Particle-in-Cell (PIC) methods are widely used computational tools for fluid and kinetic plasma modeling. While both the fluid and kinetic PIC approaches have been successfully used to target either kinetic or fluid simulations, little was…
Integrated quantum photonics has emerged as one of the leading platforms for scaling quantum information processing, offering compact, stable, and low-loss hardware with precise phase and mode control. Advances in integrated photonics…
Quantum computing (QC) architectures utilizing classical or coherent resources with Gaussian transformations are classically simulable as an indicator of the lack of QC power. Simple optical set-ups utilizing wave-particle duality and…
In this work, we give a hybrid quantum-classical algorithm for solving electronic structure problems of molecules using only linear quantum optical systems. The variational ansatz we proposed is a hybrid of non-interacting Boson dynamics…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…