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Quantum computers promise to solve important problems faster than conventional computers. However, unleashing this power has been challenging. In particular, design automation runs into (1) the probabilistic nature of quantum computation…
The physical limitations of quantum hardware often require nearest-neighbor qubit structures, in which two-qubit gates are required to construct nearest-neighbor quantum circuits. However, two-qubit gates are considered a major cost of…
Simulating quantum imaginary-time evolution (QITE) is a major promise of quantum computation. However, the known algorithms are either probabilistic (repeat until success) with impractically small success probabilities or coherent (quantum…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
Simulating many-body quantum systems is a promising task for quantum computers. However, the depth of most algorithms, such as product formulas, scales with the number of terms in the Hamiltonian, and can therefore be challenging to…
Classical simulations are essential for the development of quantum computing, and their exponential scaling can easily fill any modern supercomputer. In this paper we consider the performance and energy consumption of large Quantum Fourier…
Quantum simulation is one of the central discipline to demonstrate the power of quantum computing. In recent years, the theoretical framework of quantum superchannels has been developed and applied widely as the extension of quantum…
The spin of an electron confined in semiconductor quantum dots is currently a promising candidate for quantum bit (qubit) implementations. Taking advantage of existing CMOS integration technologies, such devices can offer a platform for…
In the rapidly evolving field of quantum computing, optimizing quantum circuits for specific tasks is crucial for enhancing performance and efficiency. More recently, quantum sensing has become a distinct and rapidly growing branch of…
Due to the unreliability and limited capacity of existing quantum computer prototypes, quantum circuit simulation continues to be a vital tool for validating next generation quantum computers and for studying variational quantum algorithms,…
We use two fundamental theoretical frameworks to study the finite-size (shell) properties of the unitary gas in a periodic box: 1) an ab initio Quantum Monte Carlo (QMC) calculation for boxes containing 4 to 130 particles provides a precise…
Quantum Phase Estimation (QPE) stands as a pivotal quantum computing subroutine that necessitates an inverse Quantum Fourier Transform (QFT). However, it is imperative to recognize that enhancing the precision of the estimation inevitably…
Classical simulation of noisy quantum circuits is essential for understanding quantum computing experiments. It enables scalable error characterization, analysis of how noise impacts quantum algorithms, and optimized implementations of…
We study the implementation of quantum channels with quantum computers while minimizing the experimental cost, measured in terms of the number of Controlled-NOT (C-NOT) gates required (single-qubit gates are free). We consider three…
Due to the scarcity of quantum computing resources, researchers and developers have very limited access to real quantum computers. Therefore, judicious planning and utilization of quantum computer runtime are essential to ensure smooth…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
Quantum algorithm design usually assumes access to a perfect quantum computer with ideal properties like full connectivity, noise-freedom and arbitrarily long coherence time. In Noisy Intermediate-Scale Quantum (NISQ) devices, however, the…
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…
In dynamic quantum circuits, classical information from mid-circuit measurements is fed forward during circuit execution. This emerging capability of quantum computers confers numerous advantages that can enable more efficient and powerful…