Related papers: End-to-End Quantum Simulation of a Chemical System
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases,…
High-performance computing (HPC) has evolved over decades through multiple architectural transitions, from vector supercomputers to massively parallel CPU clusters and GPU-accelerated systems, continuously expanding the frontier of…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio molecular dynamics has historically forced a compromise…
Quantum computers use quantum mechanical phenomena to perform conventionally intractable calculations for specific problems. Despite being universal machines, quantum computers are not expected to replace classical computers, but rather, to…
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…
In the expanding field of Quantum Computing (QC), efficient and seamless integration of QC and high performance computing (HPC) elements (e.g., quantum hardware, classical hardware, and software infrastructure on both sides) plays a crucial…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
We propose new quantum algorithms for thermal and ground state preparation based on system-bath interactions. These algorithms require only forward evolution under a system-bath Hamiltonian in which the bath is a single reusable ancilla…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
We conducted a systematic survey of emerging quantum-HPC platforms, which integrate quantum computers and High-Performance Computing (HPC) systems through co-location. Currently, it remains unclear whether such platforms provide tangible…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Quantum computing promises to tackle technological and industrial problems insurmountable for classical computers. However, today's quantum computers still have limited demonstrable functionality, and it is expected that scaling up to…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…