Theory and practice of modeling van der Waals interactions in electronic-structure calculations
The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …
Furness and co-workers is used to construct an efficient composite electronic-structure …
Deep-neural-network solution of the electronic Schrödinger equation
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 …
and the numerically exact full configuration-interaction method is exponentially expensive in …
The first-principles phase diagram of monolayer nanoconfined water
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …
in geology and biology. However, the properties of nanoscale water can be substantially …
Crystal structure prediction methods for organic molecules: State of the art
DH Bowskill, IJ Sugden… - Annual Review of …, 2021 - annualreviews.org
The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …
important theoretical problem of significant interest for the pharmaceutical and agrochemical …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Extension and evaluation of the D4 London-dispersion model for periodic systems
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …
periodic systems. The main new ingredients are additional reference polarizabilities for …
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 …
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …
structure calculations. It supports calculations of metallic and insulating solids, molecules …
[HTML][HTML] r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
We combine a regularized variant of the strongly constrained and appropriately normed
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115 …