Related papers: Towards quantum-chemical method development for ar…
Significant developments made in quantum hardware and error correction recently have been driving quantum computing towards practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications…
Achieving high-fidelity control of quantum systems is essential for realization of a practical quantum computer. Composite pulse sequences which suppress different types of errors can be nested to suppress a wide variety of errors but the…
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the…
Recent work has dramatically reduced the gate complexity required to quantum simulate chemistry by using linear combinations of unitaries based methods to exploit structure in the plane wave basis Coulomb operator. Here, we show that one…
The rapid advancements in quantum computing necessitate a scientific and rigorous approach to the construction of a corresponding software ecosystem, a topic underexplored and primed for systematic investigation. This chapter takes an…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…
Quantum computing is fast evolving as a technology due to recent advances in hardware, software, as well as the development of promising applications. To use this technology for solving specific problems, a suitable quantum algorithm has to…
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 systems depend on the principles of quantum mechanics to perform multiple challenging tasks more efficiently than their classical counterparts. In classical software engineering, the software life cycle is used to document…
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…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
We introduce NetQASM, a low-level instruction set architecture for quantum internet applications. NetQASM is a universal, platform-independent and extendable instruction set with support for local quantum gates, powerful classical logic and…
Open-source scientific software is a major driver of scientific progress, yet its development and reuse remain difficult in collaborative settings. Researchers repeatedly face four recurring challenges: discovering and reproducing existing…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice…
Currently, quantum hardware is restrained by noises and qubit numbers. Thus, a quantum virtual machine that simulates operations of a quantum computer on classical computers is a vital tool for developing and testing quantum algorithms…
As quantum computing advances from theoretical promise to experimental reality, the need for rigorous experiment tracking becomes critical. Drawing inspiration from best practices in machine learning (ML) and artificial intelligence (AI),…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…