Emergent Scalar and Vector Fields in Quantum Chemical Topology

A. Martín Pendás; E. Francisco; A. Gallo Bueno; J. M. Guevara Vela; A. Costales

doi:10.1007/978-3-319-29022-5_6

Emergent Scalar and Vector Fields in Quantum Chemical Topology

A. Martín Pendás^*
, E. Francisco
, A. Gallo Bueno
, J. M. Guevara Vela
, A. Costales

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Chapter

16 Citations (Scopus)

Abstract

Several potentially useful scalar and vector fields that have been scarcely or even never used to date in Quantum Chemical Topology are defined, computed, and analyzed for a few small molecules. The fields include the Ehrenfest force derived from the second order density matrix, which does not show many of the spurious features encountered when it is computed from the electronic stress tensor, the exchange-correlation (xc) potential, the potential acting on one electron in a molecule, and the additive and effective energy densities. The basic features of the topology of some of these fields are also explored and discussed, paying attention to their possible future interest.

Original language	English
Title of host publication	Applications of Topological Methods in Molecular Chemistry
Editors	Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani
Publisher	Springer
Pages	131-150
Number of pages	20
ISBN (Electronic)	978-3-319-29022-5
ISBN (Print)	978-3-319-29020-1, 978-3-319-80474-3
DOIs	https://doi.org/10.1007/978-3-319-29022-5_6
Publication status	Published - 20 Apr 2016

Publication series

Name	Challenges and Advances in Computational Chemistry and Physics
Volume	22
ISSN (Print)	2542-4491
ISSN (Electronic)	2542-4483

Keywords

Electron Localization Function
Kinetic Energy Density
Molecular Electrostatic Potential
Order Density
Pair Density

ASJC Scopus subject areas

Chemistry (miscellaneous)
Physics and Astronomy (miscellaneous)
Computer Science Applications

Access to Document

10.1007/978-3-319-29022-5_6

Cite this

Martín Pendás, A., Francisco, E., Gallo Bueno, A., Guevara Vela, J. M., & Costales, A. (2016). Emergent Scalar and Vector Fields in Quantum Chemical Topology. In R. Chauvin, C. Lepetit, B. Silvi, & E. Alikhani (Eds.), Applications of Topological Methods in Molecular Chemistry (pp. 131-150). (Challenges and Advances in Computational Chemistry and Physics; Vol. 22). Springer. https://doi.org/10.1007/978-3-319-29022-5_6

@inbook{1d75340c7b4d43fea5daf92157ff0ee4,

title = "Emergent Scalar and Vector Fields in Quantum Chemical Topology",

abstract = "Several potentially useful scalar and vector fields that have been scarcely or even never used to date in Quantum Chemical Topology are defined, computed, and analyzed for a few small molecules. The fields include the Ehrenfest force derived from the second order density matrix, which does not show many of the spurious features encountered when it is computed from the electronic stress tensor, the exchange-correlation (xc) potential, the potential acting on one electron in a molecule, and the additive and effective energy densities. The basic features of the topology of some of these fields are also explored and discussed, paying attention to their possible future interest.",

keywords = "Electron Localization Function, Kinetic Energy Density, Molecular Electrostatic Potential, Order Density, Pair Density",

author = "\{Mart{\'i}n Pend{\'a}s\}, A. and E. Francisco and \{Gallo Bueno\}, A. and \{Guevara Vela\}, \{J. M.\} and A. Costales",

note = "Publisher Copyright: {\textcopyright} Springer International Publishing Switzerland 2016.",

year = "2016",

month = apr,

day = "20",

doi = "10.1007/978-3-319-29022-5\_6",

language = "English",

isbn = "978-3-319-29020-1",

series = "Challenges and Advances in Computational Chemistry and Physics",

publisher = "Springer",

pages = "131--150",

editor = "Remi Chauvin and Christine Lepetit and Bernard Silvi and Alikhani, \{Esmail \}",

booktitle = "Applications of Topological Methods in Molecular Chemistry",

}

Martín Pendás, A, Francisco, E, Gallo Bueno, A, Guevara Vela, JM & Costales, A 2016, Emergent Scalar and Vector Fields in Quantum Chemical Topology. in R Chauvin, C Lepetit, B Silvi & E Alikhani (eds), Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, vol. 22, Springer, pp. 131-150. https://doi.org/10.1007/978-3-319-29022-5_6

Emergent Scalar and Vector Fields in Quantum Chemical Topology. / Martín Pendás, A.; Francisco, E.; Gallo Bueno, A. et al.
Applications of Topological Methods in Molecular Chemistry. ed. / Remi Chauvin; Christine Lepetit; Bernard Silvi; Esmail Alikhani. Springer, 2016. p. 131-150 (Challenges and Advances in Computational Chemistry and Physics; Vol. 22).

Research output: Chapter in Book/Report/Conference proceeding › Chapter

TY - CHAP

T1 - Emergent Scalar and Vector Fields in Quantum Chemical Topology

AU - Martín Pendás, A.

AU - Francisco, E.

AU - Gallo Bueno, A.

AU - Guevara Vela, J. M.

AU - Costales, A.

N1 - Publisher Copyright: © Springer International Publishing Switzerland 2016.

PY - 2016/4/20

Y1 - 2016/4/20

N2 - Several potentially useful scalar and vector fields that have been scarcely or even never used to date in Quantum Chemical Topology are defined, computed, and analyzed for a few small molecules. The fields include the Ehrenfest force derived from the second order density matrix, which does not show many of the spurious features encountered when it is computed from the electronic stress tensor, the exchange-correlation (xc) potential, the potential acting on one electron in a molecule, and the additive and effective energy densities. The basic features of the topology of some of these fields are also explored and discussed, paying attention to their possible future interest.

AB - Several potentially useful scalar and vector fields that have been scarcely or even never used to date in Quantum Chemical Topology are defined, computed, and analyzed for a few small molecules. The fields include the Ehrenfest force derived from the second order density matrix, which does not show many of the spurious features encountered when it is computed from the electronic stress tensor, the exchange-correlation (xc) potential, the potential acting on one electron in a molecule, and the additive and effective energy densities. The basic features of the topology of some of these fields are also explored and discussed, paying attention to their possible future interest.

KW - Electron Localization Function

KW - Kinetic Energy Density

KW - Molecular Electrostatic Potential

KW - Order Density

KW - Pair Density

UR - https://www.scopus.com/pages/publications/85055628910

U2 - 10.1007/978-3-319-29022-5_6

DO - 10.1007/978-3-319-29022-5_6

M3 - Chapter

AN - SCOPUS:85055628910

SN - 978-3-319-29020-1

SN - 978-3-319-80474-3

T3 - Challenges and Advances in Computational Chemistry and Physics

SP - 131

EP - 150

BT - Applications of Topological Methods in Molecular Chemistry

A2 - Chauvin, Remi

A2 - Lepetit, Christine

A2 - Silvi, Bernard

A2 - Alikhani, Esmail

PB - Springer

ER -

Martín Pendás A, Francisco E, Gallo Bueno A, Guevara Vela JM, Costales A. Emergent Scalar and Vector Fields in Quantum Chemical Topology. In Chauvin R, Lepetit C, Silvi B, Alikhani E, editors, Applications of Topological Methods in Molecular Chemistry. Springer. 2016. p. 131-150. (Challenges and Advances in Computational Chemistry and Physics). doi: 10.1007/978-3-319-29022-5_6

Emergent Scalar and Vector Fields in Quantum Chemical Topology

Abstract

Publication series

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this