Related papers: Scalable Atomistic Simulations of Quantum Electron…
The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of freedom irrelevant to physical observables) of the Schrodinger…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
Understanding how quantum materials return to equilibrium after being driven into excited states is a fundamental problem in condensed matter physics. A prototypical material, 1T-TaS$_2$, exhibits complex electronic textures made up of…
Electron spin qubits in quantum dot devices are promising for scalable quantum computing. However, architectural support is currently hindered by the lack of realistic and performant simulation methods for real devices. Physics-based tools…
The increasingly complex quantum electronic circuits with a number of coupled quantum degrees of freedom will become intractable to be simulated on classical computers, and requires quantum computers for an efficient simulation. In turn, it…
Quantum simulations consist in the intentional reproduction of physical or unphysical models into another more controllable quantum system. Beyond establishing communication vessels between unconnected fields, they promise to solve complex…
We present theoretical foundations and numerical demonstration of an efficient method for performing time-dependent many-electron simulations for electronic transport. The method employs the concept of stroboscopic wavepacket basis for the…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
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…
Transport of charge carriers in mechanically soft semiconductors is mainly limited by their interaction with slow intermolecular phonons. Carrier motion exhibits a crossover from superdiffusive to subdiffusive, producing a distinct…
Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understanding the performance of batteries and memristors, but it…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
Quantum computers are expected to help us to achieve accurate simulation of the dynamics of many-body quantum systems. However, the limitations of current NISQ devices prevents us from realising this goal today. Recently an algorithm for…
The paper provides a tutorial to the conceptual layout of a self-consistently coupled Particle-In-Cell/Test-Particle model for the kinetic simulation of sputtering transport in capacitively coupled plasmas at low gas pressures. It explains…
With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron-nucleus simulations with general potentials, which provides…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…