A quantum computing view on unitary coupled cluster theory
We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ansätze
which are used to variationally solve the electronic structure problem on quantum …
which are used to variationally solve the electronic structure problem on quantum …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Even more efficient quantum computations of chemistry through tensor hypercontraction
We describe quantum circuits with only O~(N) Toffoli complexity that block encode the
spectra of quantum chemistry Hamiltonians in a basis of N arbitrary (eg, molecular) orbitals …
spectra of quantum chemistry Hamiltonians in a basis of N arbitrary (eg, molecular) orbitals …
A Guided Tour of ab initio Nuclear Many-Body Theory
H Hergert - Frontiers in Physics, 2020 - frontiersin.org
Over the last decade, new developments in Similarity Renormalization Group techniques
and nuclear many-body methods have dramatically increased the capabilities of ab initio …
and nuclear many-body methods have dramatically increased the capabilities of ab initio …
[HTML][HTML] An improved chain of spheres for exchange algorithm
In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
An accurate assessment of how quantum computers can be used for chemical simulation,
especially their potential computational advantages, provides important context on how to …
especially their potential computational advantages, provides important context on how to …
[HTML][HTML] QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
We review recent advances in the capabilities of the open source ab initio Quantum Monte
Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency …
Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency …
Fault-tolerant quantum simulation of materials using Bloch orbitals
The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …
computing. However, most prior work exploring algorithms for block encoding, time evolving …
[HTML][HTML] TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …
molecular dynamics software package designed from the ground up to leverage graphics …