Related papers: Quantum Simulation of Ligand-like Molecules throug…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Reinforcement learning (RL) with limited samples is common in real-world applications. However, offline RL performance under this constraint is often suboptimal. We consider an alternative approach to dealing with limited samples by…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
Gauge theories are the most successful theories for describing nature at its fundamental level, but obtaining analytical or numerical solutions often remains a challenge. We propose an experimental quantum simulation scheme to study ground…
We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Current quantum simulators are primarily qubit-based, making them naturally suitable for simulating 2-level quantum systems. However, many systems in nature are inherently $d$-level, including higher spins, bosons, vibrational modes, and…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Quantum simulation of many-body systems in materials science and chemistry are promising application areas for quantum computers. However, the limited scale and coherence of near-term quantum processors pose a significant obstacle to…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
Variational quantum algorithms, optimized using gradient-based methods, often exhibit sub-optimal convergence performance due to their dependence on Euclidean geometry. Quantum natural gradient descent (QNGD) is a more efficient method that…
Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the QED (quantum electrodynamics) sector…
The illustrative wave function for a quantum disentangled liquid (QDL) composed of light and heavy particles is examined within numerical simulations. Initial measurement on light particles gives rise to the volume law of the entanglement…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
A quantum computer will use the properties of quantum physics to solve certain computational problems much faster than otherwise possible. One promising potential implementation is to use superconducting quantum bits in the circuit quantum…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
We investigate the spatial structure of quantum entanglement in one- and two-dimensional lattice systems containing structural defects, using the Time-Dependent Quantum Monte Carlo (TDQMC) method. By constructing reduced density matrices…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…