Related papers: QuantumATK: An integrated platform of electronic a…
Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address the challenges of scale, diversity and reliability they pose.…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
We present the architectural design and prototype implementation of QUT (Quantum Unit Testing), a framework for unit testing of quantum subroutines. The framework is developed with a focus on usability and simplicity, making the complex…
This Mathematica 5.2 package~\footnote{QDENSITY is available at http://www.pitt.edu/~tabakin/QDENSITY} is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
We present a multi-timescale Quantum Averaging Theory (QAT), a unitarity-preserving generalized Floquet framework for analytically modeling periodically and almost-periodically driven quantum systems across multiple timescales. By…
Heat conduction in low-dimensional systems exhibits strong deviations from Fourier behavior due to anharmonicity and long-lived vibrational correlations, challenging conventional computational approaches. The…
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
Correlation functions of quantum systems -- central objects in quantum field theories -- are defined in high-dimensional space-time domains. Their numerical treatment thus suffers from the curse of dimensionality, which hinders the…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
Quantum technologies, such as quantum communication, sensing and imaging, need a platform which is flexible, miniaturizable and works at room temperature. Integrated photonics is a promising and fast-developing platform. This requires to…