東華大學圖書館 |

語系: 繁體中文

說明(常見問題)

回圖書館首頁

手機版館藏查詢

登入

回首頁

切換: 標籤 | MARC模式 | ISBD

Basis sets in computational chemistry

Perlt, Eva.

FindBook

Google Book

Amazon

博客來

Basis sets in computational chemistry

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Basis sets in computational chemistry/ edited by Eva Perlt.
其他作者:	Perlt, Eva.
出版者:	Cham :Springer International Publishing : : 2021.,
面頁冊數:	vii, 255 p. :ill. (some col.), digital ;24 cm.
內容註:	An Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations -- Slater-type Orbitals -- Local Orbitals in Quantum Chemistry -- An introduction to discretization error analysis for computational chemists -- Basis Sets for Correlated Methods -- Gaussian Basis Sets for Solid State Calculations -- Basis Sets for Heavy Atoms -- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei.
Contained By:	Springer Nature eBook
標題:	Computational chemistry. -
電子資源:	https://doi.org/10.1007/978-3-030-67262-1
ISBN:	9783030672621

Basis sets in computational chemistry
Basis sets in computational chemistry[electronic resource] /edited by Eva Perlt. - Cham :Springer International Publishing :2021. - vii, 255 p. :ill. (some col.), digital ;24 cm. - Lecture notes in chemistry,v.1070342-4901 ;. - Lecture notes in chemistry ;v.107..

An Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations -- Slater-type Orbitals -- Local Orbitals in Quantum Chemistry -- An introduction to discretization error analysis for computational chemists -- Basis Sets for Correlated Methods -- Gaussian Basis Sets for Solid State Calculations -- Basis Sets for Heavy Atoms -- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei.

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

ISBN: 9783030672621

Standard No.: 10.1007/978-3-030-67262-1doiSubjects--Topical Terms:

3350019
Computational chemistry.

LC Class. No.: QD39.3.E46 / B37 2021

Dewey Class. No.: 542.85

Basis sets in computational chemistry
LDR:02598nmm a2200337 a 4500 001 2240424
003 DE-He213
005 20210506225810.0
006 m d
007 cr nn 008maaau
008 211111s2021 sz s 0 eng d
020 $a 9783030672621 $q (electronic bk.)
020 $a 9783030672614 $q (paper)
024 7 $a 10.1007/978-3-030-67262-1 $2 doi
035 $a 978-3-030-67262-1
040 $a GP $c GP
041 0 $a eng
050 4 $a QD39.3.E46 $b B37 2021
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
072 7 $a PNRP $2 thema
082 0 4 $a 542.85 $2 23
090 $a QD39.3.E46 $b B314 2021
245 0 0 $a Basis sets in computational chemistry $h [electronic resource] / $c edited by Eva Perlt.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2021.
300 $a vii, 255 p. : $b ill. (some col.), digital ; $c 24 cm.
490 1 $a Lecture notes in chemistry, $x 0342-4901 ; $v v.107
505 0 $a An Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations -- Slater-type Orbitals -- Local Orbitals in Quantum Chemistry -- An introduction to discretization error analysis for computational chemists -- Basis Sets for Correlated Methods -- Gaussian Basis Sets for Solid State Calculations -- Basis Sets for Heavy Atoms -- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei.
520 $a This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
650 0 $a Computational chemistry. $3 3350019
650 0 $a Cheminformatics. $3 605686
650 1 4 $a Theoretical and Computational Chemistry. $3 890863
650 2 4 $a Math. Applications in Chemistry. $3 890896
650 2 4 $a Physical Chemistry. $3 890828
700 1 $a Perlt, Eva. $3 3495345
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer Nature eBook
830 0 $a Lecture notes in chemistry ; $v v.107. $3 3495346
856 4 0 $u https://doi.org/10.1007/978-3-030-67262-1
950 $a Chemistry and Materials Science (SpringerNature-11644)