Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Noisy intermediate-scale quantum algorithms
A universal fault-tolerant quantum computer that can efficiently solve problems such as
integer factorization and unstructured database search requires millions of qubits with low …
integer factorization and unstructured database search requires millions of qubits with low …
Ogb-lsc: A large-scale challenge for machine learning on graphs
Enabling effective and efficient machine learning (ML) over large-scale graph data (eg,
graphs with billions of edges) can have a great impact on both industrial and scientific …
graphs with billions of edges) can have a great impact on both industrial and scientific …
The chromium dimer: closing a chapter of quantum chemistry
The complex electronic structure and unusual potential energy curve of the chromium dimer
have fascinated scientists for decades, with agreement between theory and experiment so …
have fascinated scientists for decades, with agreement between theory and experiment so …
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 …
Many-body methods for surface chemistry come of age: Achieving consensus with experiments
The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids
We present algorithmic and implementation details for the fully self-consistent finite-
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …