Related papers: Fullqubit alchemist: Quantum algorithm for alchemi…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
In the span of four decades, quantum computation has evolved from an intellectual curiosity to a potentially realizable technology. Today, small-scale demonstrations have become possible for quantum algorithmic primitives on hundreds of…
We introduce an optimisation method for variational quantum algorithms and experimentally demonstrate a 100-fold improvement in efficiency compared to naive implementations. The effectiveness of our approach is shown by obtaining…
Solving non-Hermitian quantum many-body systems on a quantum computer by minimizing the variational energy is challenging as the energy can be complex. Here, based on energy variance, we propose a variational method for solving the…
This paper explores the use of quantum computing, specifically the use of HHL and VQLS algorithms, to solve optimal power flow problem in electrical grids. We investigate the effectiveness of these quantum algorithms in comparison to…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Approximating ground and a fixed number of excited state energies, or equivalently low order Hamiltonian eigenvalues, is an important but computationally hard problem. Typically, the cost of classical deterministic algorithms grows…
The simulation of large-scale classical systems in exponentially small space on quantum computers has gained attention. The prior work demonstrated that a quantum algorithm offers an exponential speedup over any classical algorithm in…
A novel quantum algorithm for solving the Boltzmann-Maxwell equations of the 6D collisionless plasma is proposed. The equation describes the kinetic behavior of plasma particles in electromagnetic fields and is known for the classical…
In existing general-purpose architectures for surface-code-based fault-tolerant quantum computers, the cost of a quantum computation is determined by the circuit volume, i.e., the number of qubits multiplied by the number of non-Clifford…
In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the…
The article presents an introductory review of quantum algorithms for non-relativisitc as well as relativistic four component molecular energy calculations developed in past few years.
While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…
It is proposed that the ability for a quantum circuit to thermalize under time evolution is a valid way to compute linear algebra problems. The algorithm makes use of the eigenstate thermalization hypothesis and full ergodicity in quantum…
Quantum dynamics can be analyzed via the structure of energy eigenstates. However, in the many-body setting, preparing eigenstates associated with finite temperatures requires time scaling exponentially with system size. In this work we…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…