Related papers: Simulated Quantum Computation of Molecular Energie…
We report the realization of a nuclear magnetic resonance computer with three quantum bits that simulates an adiabatic quantum optimization algorithm. Adiabatic quantum algorithms offer new insight into how quantum resources can be used to…
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.…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
We present an efficient quantum algorithm for preparing a pure state on a quantum computer, where the quantum state corresponds to that of a molecular system with a given number $m$ of electrons occupying a given number $n$ of spin…
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end,…
The energy gap is calculated for the ground state quantum computer circuit, which was recently proposed by Mizel et.al. When implementing a quantum algorithm by Hamiltonians containing only pairwise interaction, the inverse of energy gap…
Quantum computing not only holds the potential to solve long-standing problems in quantum physics, but also to offer speed-ups across a broad spectrum of other fields. However, due to the noise and the limited scale of current quantum…
Quantum computers are a highly promising tool for efficiently simulating quantum many-body systems. The preparation of their eigenstates is of particular interest and can be addressed, e.g., by quantum phase estimation algorithms. The…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
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…
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…
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
Quantum computing has the potential to solve many computational problems exponentially faster than classical computers. The high shares of renewables and the wide deployment of converter-interfaced resources require new tools that shall…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…