The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Abstract Metal-organic frameworks (MOFs), a functional material with a large specific surface
area and high porosity have attracted increasing attention for their great potential in various …

Quantum simulation of the electronic structure problem is one of the most researched
applications of quantum computing. The majority of quantum algorithms for this problem …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

The equations of quantum mechanics govern the correlated motions of electrons and nuclei
and are thus essential in any theoretical description of the chemical or physical properties of …

Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter,
we develop and carry out state-of-the-art linear scaling density-functional theory calculations …

In this work, we present a quantum algorithm for ground-state energy calculations of periodic
solids on error-corrected quantum computers. The algorithm is based on the sparse …

Molecular mechanics force fields, which are commonly used in biomolecular modeling and
computer-aided drug design, typically treat nonbonded interactions using a limited library of …

The origin of the apparent negative charge at hydrophobic–water interfaces has fueled
debates in the physical chemistry community for decades. The most common interpretation …