Related papers: INAQS, a generic interface for non-adiabatic QM/MM…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
This paper introduces a vision for Quantum Software Development lifecycle, proposing a hybrid full-stack iterative model that integrates quantum and classical computing. Addressing the current challenges in Quantum Computing (QC) such as…
The purpose of this work is to understand the effect of an external environment on the adiabatic dynamics of a quantum critical system. By means of scaling arguments we derive a general expression for the density of excitations produced in…
All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-level resolution. However, as system sizes and simulation…
We present a software package DiracQ, for use in quantum many-body Physics. It is designed for helping with typical algebraic manipulations that arise in quantum Condensed Matter Physics and Nuclear Physics problems, and also in some…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
The quantum circuit model is the default for encoding an algorithm intended for a NISQ computer or a quantum computing simulator. A simple graph and through it, a graph state - quantum state physically manifesting an abstract graph…
Quantum computers hold great promise for accelerating computationally challenging algorithms on noisy intermediate-scale quantum (NISQ) devices in the upcoming years. Much attention of the current research is directed to algorithmic…
The theoretical analysis of the Adiabatic Quantum Computation protocol presents several challenges resulting from the difficulty of simulating, with classical resources, the unitary dynamics of a large quantum device. We present here a…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
The increasing scale and nonlinearity of modern energy and power system problems pose significant challenges to classical numerical solvers. In parallel, advances in quantum and quantum-inspired hardware are expected to improve scalability…
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a deterministic and time-reversible…
Non-Markovian dynamics arising from the strong coupling of a system to a structured environment is essential in many applications of quantum mechanics and emerging technologies. Deriving an accurate description of general quantum dynamics…
As molecular scientists have made progress in their ability to engineer nano-scale molecular structure, we are facing new challenges in our ability to engineer molecular dynamics (MD) and flexibility. Dynamics at the molecular scale differs…
Quantum computing (QC) holds the potential to solve classically intractable problems. Although there has been significant progress towards the availability of quantum hardware, a software infrastructure to integrate them is still missing.…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Engineering, controlling, and simulating quantum dynamics is a strenuous task. However, these techniques are crucial to develop quantum technologies, preserve quantum properties, and engineer decoherence. Earlier results have demonstrated…