Related papers: Chemical accuracy from small, system-adapted basis…
Quantum chemical calculations are among the most promising applications for quantum computing. Implementations of dedicated quantum algorithms on available quantum hardware were so far, however, mostly limited to comparatively simple…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the…
The analysis of Coulomb crystallization is extended from one-component to two-component plasmas. Critical parameters for the existence of Coulomb crystals are derived for both classical and quantum crystals. In the latter case, a critical…
Reversibility, weak reversibility and deficiency, detailed and complex balancing are generally not "encoded" in the kinetic differential equations but they are realization properties that may imply local or even global asymptotic stability…
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…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
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…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other…
Quantum algorithms can be analyzed in a query model to compute Boolean functions where input is given in a black box, but the aim is to compute function value for arbitrary input using as few queries as possible. In this paper we…
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulations on real hardware. A key prerequisite for scalable…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
A long-standing quantum-mechanical puzzle is whether the collapse of the wave function is a real physical process or simply an epiphenomenon. This puzzle lies at the heart of the measurement problem. One way to choose between the…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…