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In this paper, the application of quantum computing (QC) in solving gate insulator Poisson equation is studied, through QC simulator and hardware in IBM. Various gate insulator stacks with and without fixed charges are studied. It is found…
Modeling composite systems of spins or electrons coupled to bosonic modes is of significant interest for many fields of applied quantum physics and chemistry. A quantum simulation can allow for the solution of quantum problems beyond…
Quantum computers are expected to bring drastic acceleration to several computing tasks against classical computers. Noisy intermediate-scale quantum (NISQ) devices, which have tens to hundreds of noisy physical qubits, are gradually…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
There is a growing consensus that large-scale, fault-tolerant quantum computing (FTQC) necessitates high-fidelity photonic interconnects to overcome the scaling limits of monolithic architectures. However, most current platforms were not…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Running quantum algorithms on real hardware is essential for understanding their strengths and limitations, especially in the noisy intermediate scale quantum (NISQ) era. Herein we focus on the practical aspect of quantum computational…
The development of fault-tolerant quantum computers (FTQCs) is receiving increasing attention within the quantum computing community. Like conventional digital computers, FTQCs, which utilize error correction and millions of physical…
In structure-based virtual screening, it is often necessary to evaluate the binding free energy of protein-ligand complexes by considering not only molecular conformations but also how these structures shift and rotate in space. The number…
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…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
Solving large-scale linear systems problems is a cornerstone in scientific and industrial computing. Classical iterative solvers face increasing difficulty as the number of unknowns becomes large, while fully quantum linear solvers require…
We run a numerical linked-cluster expansion with a quantum algorithm (NLCE+QA), computing ground-state energies and one quasi-particle dispersions in the thermodynamic limit using a 20-qubit trapped-ion quantum processing unit (QPU). The…
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…
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-scale quantum (NISQ) devices. Here, we introduce…
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
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…