Related papers: Relativistic quantum chemistry on quantum computer…
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the…
We consider the quantum simulation of relativistic quantum mechanics, as described by the Dirac equation and classical potentials, in trapped-ion systems. We concentrate on three problems of growing complexity. First, we study the…
Quantum simulators hold promise for solving many intractable problems. However, a major challenge in quantum simulation, and quantum computation in general, is to solve problems with limited physical hardware. Currently, this challenge is…
Quantum simulators offer the potential to utilize the quantum nature of a physical system to study another physical system. In contrast to conventional simulation, which experiences an exponential increase in computational complexity,…
Seeking for a relativistic generalisation of the non-relativistic Schroedinger equation, one very soon arrives at equations with a square-root operator by having applied the quantum mechanical correspondence principle to the formula of…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Hylleraas in 1929 carried out a variational computation on the Schrodinger equation for the helium atom which gave, for the first time, a ground-state energy in essential agreement with experimental results. Coolidge and James in 1933,…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
Quantum computers are expected to offer substantial speedups over their classical counterparts and to solve problems that are intractable for classical computers. Beyond such practical significance, the concept of quantum computation opens…
Quantum simulation is a powerful tool to study a variety of problems in physics, ranging from high-energy physics to condensed-matter physics. In this article, we review the recent theoretical and experimental progress in quantum simulation…
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small…
Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
Recently, it is shown that quantum computers can be used for obtaining certain information about the solution of a linear system Ax=b exponentially faster than what is possible with classical computation. Here we first review some key…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
We present a hardware-efficient optimization scheme for quantum chemistry calculations, utilizing the Sampled Quantum Diagonalization (SQD) method. Our algorithm, optimized SQD (SQDOpt), combines the classical Davidson method technique with…