Related papers: Quantum-informed simulations for mechanics of mate…
Phenomenological models aiming to join gravity and quantum mechanics often predict effects that are potentially measurable in refined low-energy experiments. For instance, modified commutation relations between position and momentum, that…
Quantum states in complex aggregates are unavoidably affected by environmental effects, which typically cannot be accurately modeled by simple Markovian processes. As system sizes scale up, nonperturbative simulation become thus unavoidable…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…
Most of the fundamental characteristics of quantum mechanics, such as non-locality and contextuality, are manifest in discrete, finite-dimensional systems. However, many quantum information tasks that exploit these properties cannot be…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Quantum collision models allow for the dynamics of open quantum systems to be described by breaking the environment into small segments, typically consisting of non-interacting harmonic oscillators or two-level systems. This work introduces…
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the…
The trajectories of the pilot-wave formulation of quantum mechanics and hence its empirical predictions may be recovered via the dynamics of a density function on the configuration space of a system, without reference to a physical wave…
A density matrix describes the statistical state of a quantum system. It is a powerful formalism to represent both the quantum and classical uncertainty of quantum systems and to express different statistical operations such as measurement,…
Quantum simulators hold enormous promise for advancing the modelling of materials and understanding emergent physics, such as high temperature superconductivity and topological order. While correlation functions are, typically,…
On the surface, behavioural science and physics seem to be two disparate fields of research. However, a closer examination of problems solved by them reveals that they are uniquely related to one another. Exemplified by the theories of…
In computational materials science, mechanical properties are typically extracted from simulations by means of analysis routines that seek to mimic their experimental counterparts. However, simulated data often exhibit uncertainties that…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
A small quantum scattering system (the microsystem) is studied in interaction with a large quantum system (the macrosystem) described by unknown stochastic variables. The interaction between the two systems is diagonal for the microsystem…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
In this paper we present 'Quantum Model Theory' (QMod), a theory we developed to model entities that entail the typical quantum effects of 'contextuality', 'superposition', 'interference', 'entanglement' and 'emergence'. The aim of QMod is…
Quantum generative models exploit quantum superposition and entanglement to enhance learning efficiency for both classical and quantum data. Recently, inspired by classical diffusion frameworks, the quantum denoising diffusion probabilistic…
We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are polybutadiene melts including 10-150 atom atomic clusters (0.1-1.5%…
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…