Related papers: QuantumATK: An integrated platform of electronic a…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Quantum simulation using synthetic quantum systems offers unique opportunities to explore open questions in many-body physics and a path for the generation of useful entangled states. Nevertheless, so far many quantum simulators have been…
Quantum Hamiltonian simulation is one of the most promising applications of quantum computing and forms the basis for many quantum algorithms. Benchmarking them is an important gauge of progress in quantum computing technology. We present a…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
This work describes extensions to existing level-set algorithms developed for application within the field of Atom Probe Tomography (APT). We present a new simulation tool for the simulation of 3D tomographic volumes, using advanced level…
Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more…
Quantum computing is being increasingly adopted for solving classically intractable problems across various domains. However, the availability of accessible and scalable software frameworks remains essential for practical experimentation…
Creating a quantum-coherent architecture at the atomic scale has long been an ambition in quantum science and nanotechnology. This ultimate length scale requires the use of fundamental quantum properties of atoms, such as the spin of…
Quantum Process Tomography (QPT) methods aim at identifying, i.e. estimating, a quantum process. QPT is a major quantum information processing tool, since it especially allows one to experimentally characterize the actual behavior of…
Quantum computation offers a promising new kind of information processing, where the non-classical features of quantum mechanics can be harnessed and exploited. A number of models of quantum computation exist, including the now well-studied…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
We review a recent theoretical proposal for a universal quantum computing platform based on tunable nonlinear electromechanical nano-oscillators, in which qubits are encoded in the anharmonic vibrational modes of mechanical resonators…
Distributing quantum workloads over many Quantum Processing Units (QPUs) is a crucial step in scaling up quantum computers toward practical quantum advantage due to the limitations in size of a single QPU. In the absence of high-fidelity…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…
Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
In this work a framework for quantum transport simulation from first principles is introduced, focusing on the coherent case. The model is based on the non-equilibrium Green's function (NEGF) formalism and maximally localized Wannier…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…