Related papers: Compressing Hamiltonians with ab initio downfoldin…
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…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
The capacity for solving eigenstates with a quantum computer is key for ultimately simulating physical systems. Here we propose inverse iteration quantum eigensolvers, which exploit the power of quantum computing for the classical inverse…
In this manuscript, we provide an overview of the recent developments of the coupled cluster (CC) downfolding methods, where the ground-state problem of a quantum system is represented through effective/downfolded Hamiltonians defined using…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to…
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head-on. Therefore, developing reduced dimensionality representations that encapsulate…
Density matrix downfolding (DMD) is a technique for regressing low-energy effective Hamiltonians from quantum many-body Hamiltonians. One limiting factor in the accuracy of classical implementations of DMD is the presence of…
Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented…
Entanglement is a distinguishing feature of quantum many-body systems, and uncovering the entanglement structure for large particle numbers in quantum simulation experiments is a fundamental challenge in quantum information science. Here we…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Recent advances in quantum technology have led to the development and manufacturing of experimental programmable quantum annealers that promise to solve certain combinatorial optimization problems of practical relevance faster than their…
The physics of a quantum system with many degrees of freedom is often approximated by downfolding: most of the degrees of freedom are "folded into" a much smaller number of degrees of freedom, resulting in an effective Hamiltonian that…