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Approximation based on perturbation theory is the foundation for most of the quantitative predictions of quantum mechanics, whether in quantum many-body physics, chemistry, quantum field theory or other domains. Quantum computing provides…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
Quantum computers promise to solve several categories of problems faster than classical computers ever could. Current research mostly focuses on qubits, i.e., systems where the unit of information can assume only two levels. However, the…
For a specific quantum chip, multi-programming helps to improve overall throughput and resource utilization. However, the previous solutions for mapping multiple programs onto a quantum chip often lead to resource under-utilization, high…
Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available, understanding their implementations…
Quantum computing is a promising approach of computation that is based on equations from Quantum Mechanics. A simulator for quantum algorithms must be capable of performing heavy mathematical matrix transforms. The design of the simulator…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
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…
Fueled by recent accomplishments in quantum computing hardware and software, an increasing number of problems from various application domains are being explored as potential use cases for this new technology. Similarly to classical…
This work is concerned with the issue of applications of the semi-definite programming (SDP) in the field of quantum information science. Our results of the analysis of certain quantum information protocols using this optimization technique…
We address the generic problem of optimal quantum state preparation for open quantum systems. It is well known that open quantum systems can be simulated by quantum trajectories described by a stochastic Schr\"odinger equation. In this…
NISQ devices have several physical limitations and unavoidable noisy quantum operations, and only small circuits can be executed on a quantum machine to get reliable results. This leads to the quantum hardware under-utilization issue. Here,…
This article summarizes recent updates to the p$^\dagger$q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-reference many-body quantum chemistry methods such as…
In this paper we introduce an open-source software package written in C++ for efficiently finding solutions to quadratic programming problems with linear complementarity constraints. These problems arise in a wide range of applications in…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Manipulating quantum computing hardware in the presence of imperfect devices and control systems is a central challenge in realizing useful quantum computers. Susceptibility to noise limits the performance and capabilities of noisy…
In recent years, there has been an emerging trend of combining two innovations in computer science and physics to achieve better computation capability. Exploring the potential of quantum computation to achieve highly efficient performance…
Quantum computing (QC) is a new paradigm offering the potential of exponential speedups over classical computing for certain computational problems. Each additional qubit doubles the size of the computational state space available to a QC…
Packages capable of supporting large arrays of high-coherence superconducting qubits are vital for the realisation of fault-tolerant quantum computers and the necessary high-throughput metrology required to optimise fabrication and…
Robust control design for quantum systems has been recognized as a key task in the development of practical quantum technology. In this paper, we present a systematic numerical methodology of sampling-based learning control (SLC) for…