[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Materials perspective on Casimir and van der Waals interactions
Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir
forces, are of universal nature present at any length scale between any types of systems …
forces, are of universal nature present at any length scale between any types of systems …
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AD Baczewski, TD Beaudet… - Journal of Physics …, 2018 - iopscience.iop.org
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 …
The nature of the interlayer interaction in bulk and few-layer phosphorus
Sensitive dependence of the electronic structure on the number of layers in few-layer
phosphorene raises a question about the true nature of the interlayer interaction in so-called …
phosphorene raises a question about the true nature of the interlayer interaction in so-called …
Machine learning for quantum mechanical properties of atoms in molecules
M Rupp, R Ramakrishnan… - The Journal of Physical …, 2015 - ACS Publications
We introduce machine learning models of quantum mechanical observables of atoms in
molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts …
molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts …
Noncovalent interactions by quantum Monte Carlo
Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …
body problems such as the stationary Schrödinger equation. The review introduces basic …
Understanding non-covalent interactions in larger molecular complexes from first principles
YS Al-Hamdani, A Tkatchenko - The Journal of chemical physics, 2019 - pubs.aip.org
Non-covalent interactions pervade all matter and play a fundamental role in layered
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
Binding and diffusion of lithium in graphite: quantum monte carlo benchmarks and validation of van der Waals density functional methods
Highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and
diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals …
diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals …
Benchmarks and reliable DFT results for spin gaps of small ligand Fe (II) complexes
All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe (II)
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
Nanoscale π–π stacked molecules are bound by collective charge fluctuations
Non-covalent π− π interactions are central to chemical and biological processes, yet the full
understanding of their origin that would unite the simplicity of empirical approaches with the …
understanding of their origin that would unite the simplicity of empirical approaches with the …