Related papers: Quantum chemistry based on classical mechanics ins…
Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
Charged particle reconstruction or track reconstruction is one of the most crucial components of pattern recognition in high-energy collider physics. It is known to entail enormous consumption of computing resources, especially when the…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives.…
Quantum computing has potential to provide exponential speedups over classical computing for many important applications. However, today's quantum computers are in their early stages, and hardware quality issues hinder the scale of program…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
In a recent study (Ref. [1]), quantum annealing was reported to exhibit a scaling advantage for approximately solving Quadratic Unconstrained Binary Optimization (QUBO). However, this claim critically depends on the choice of classical…
Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
Distributed quantum computing (DQC) provides a way to scale quantum computers using multiple quantum processing units (QPU) connected through quantum communication links. In this paper, we have built a distributed quantum computing…
Quantum-classical interfaces (QCIs) for fault-tolerant quantum computing must manage simultaneous, real-time decoding across thousands to millions of logical qubits. Scaling these architectures necessitates sharing expensive decoding…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
Studying the response of quantum systems is essential for gaining deeper insights into the fundamental nature of matter and its behavior in diverse physical contexts. Computation of nuclear response is critical for many applications, but…
Ambiguity in the contact between laboratory instruments and equations of quantum mechanics is formulated in terms of responses of the instruments to commands transmitted to them by a Classical digital Process-control Computer (CPC); in this…