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Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
Several research groups are giving special attention to quantum walks recently, because this research area have been used with success in the development of new efficient quantum algorithms. A general simulator of quantum walks is very…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
This paper introduces QuanUML, an extension of the Unified Modeling Language (UML) tailored for quantum software systems. QuanUML integrates quantum-specific constructs, such as qubits and quantum gates, into the UML framework, enabling the…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Dense arrays of semiconductor quantum dots are currently employed in highly efficient quantum dot lasers for data communications and other applications. Traditionally, the electronic properties of such quantum nanostructures have been…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We present a software tool-set which combines the theoretical, optimal control view of quantum devices with the practical operation and characterization tasks required for quantum computing. In the same framework, we perform model-based…
Atomtronics is an emerging field in quantum technology that promises to realize 'atomic circuit' architectures exploiting ultra-cold atoms manipulated in versatile micro-optical circuits generated by laser fields of different shapes and…
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…
Quantum field theory (QFT) simulations are a potentially important application for noisy intermediate scale quantum (NISQ) computers. The ability of a quantum computer to emulate a QFT, therefore, constitutes a natural application-centric…
Quantum simulators, in which well controlled quantum systems are used to reproduce the dynamics of less understood ones, have the potential to explore physics that is inaccessible to modeling with classical computers. However, checking the…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…
Lattice field theory, along with its algorithmic and hardware ecosystems, has been at the forefront of computational particle and nuclear physics. It continues to deliver impressive results on the hadronic spectrum, structure, decays, and…
Quantum information processing has conceptually changed the way we process and transmit information. Quantum physics, which explains the strange behaviour of matter at the microscopic dimensions, has matured into a quantum technology that…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Quantum field theory (QFT) for interacting many-electron systems is fundamental to condensed matter physics, yet achieving accurate solutions confronts computational challenges in managing the combinatorial complexity of Feynman diagrams,…
Electron transport in realistic physical and chemical systems often involves the non-trivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…