A fast and accurate algorithm for QTAIM integration in solids

Journal of Computational Chemistry
Alberto Otero-de-la-Roza, V Luaña

Abstract

A new algorithm is presented for the calculation of atomic properties, in the sense of the quantum theory of atoms in molecules. This new method, named QTREE, applies to solid-state densities and allows the computation of the atomic properties of all the atoms in the crystal in seconds to minutes. The basis of the method is the recursive subdivision of a symmetry-reduced wedge of the Wigner-Seitz cell, which in turn is expressed as a union of tetrahedra, plus the use of β-spheres to improve the performance. A considerable speedup is thus achieved compared with traditional quadrature-based schemes, justified by the poor performance of the latter because of the particular features of atomic basins in solids. QTREE can use both analytical or interpolated densities, calculates all the atomic properties available, and converges to the correct values in the limit of infinite precision. Several gradient path tracing and integration techniques are tested. Basin volumes and charges for a selected set of 11 crystals are determined as a test of the new method.

References

Apr 1, 1987·British Journal of Orthodontics·G W Butcher
Oct 9, 2002·Journal of Computational Chemistry·Friedrich Biegler-König, Jens Schönbohm
Jun 24, 2003·Journal of Computational Chemistry·Nathaniel O J Malcolm, Paul L A Popelier
Jun 23, 2005·Journal of Molecular Graphics & Modelling·M RafatP L A Popelier
Jan 24, 2007·Journal of Computational Chemistry·Edward SanvilleGraeme Henkelman
May 18, 2007·Journal of Computational Chemistry·M Rafat, P L A Popelier
Oct 24, 2008·Journal of Computational Chemistry·Juan I RodríguezGabriel Merino
Feb 25, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·W TangG Henkelman
Jan 13, 2009·Journal of Chemical Theory and Computation·J Contreras-GarcíaB Silvi

❮ Previous
Next ❯

Citations

Sep 29, 2011·The Journal of Physical Chemistry. a·Alberto Otero-de-la-Roza, Víctor Luaña
Oct 8, 2011·The Journal of Physical Chemistry. a·Paul L A Popelier
Feb 17, 2011·The Journal of Chemical Physics·Min Yu, Dallas R Trinkle
Jun 25, 2016·Inorganic Chemistry·Yuanyuan ZhouYanming Ma
Feb 13, 2018·Nature Materials·Hidetaka KasaiBo B Iversen
Dec 17, 2014·Inorganic Chemistry·Michael Schwarz, Caroline Röhr

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Journal of Physics. Condensed Matter : an Institute of Physics Journal
W TangGraeme Henkelman
Journal of Computational Chemistry
Edward SanvilleGraeme Henkelman
Journal of Physics. Condensed Matter : an Institute of Physics Journal
Paolo GiannozziRenata M Wentzcovitch
© 2021 Meta ULC. All rights reserved