P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

Density functional theory describes matter at the quantum level, but all popular
approximations suffer from systematic errors that arise from the violation of mathematical …

Due to intense interest in the potential applications of quantum computing, it is critical to
understand the basis for potential exponential quantum advantage in quantum chemistry …

ITensor is a system for programming tensor network calculations with an interface modeled
on tensor diagram notation, which allows users to focus on the connectivity of a tensor …

The simulation of fermionic systems is among the most anticipated applications of quantum
computing. We performed several quantum simulations of chemistry with up to one dozen …

The electronic Schrödinger equation can only be solved analytically for the hydrogen atom,
and the numerically exact full configuration-interaction method is exponentially expensive in …

Given access to accurate solutions of the many-electron Schrödinger equation, nearly all
chemistry could be derived from first principles. Exact wave functions of interesting chemical …

The accurate computation of Hamiltonian ground, excited and thermal states on quantum
computers stands to impact many problems in the physical and computer sciences, from …

Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …