Electron Density (eBook)
608 Seiten
Wiley (Verlag)
978-1-394-21764-9 (ISBN)
Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory
Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science.
Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences.
Readers will also find:
- A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists
- Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more
- Analysis of DFT applications including the determination of structural, magnetic, and electronic properties
Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
Pratim Kumar Chattaraj, PhD, is a distinguished visiting Professor at Birla Institute of Technology Mesra, India. He was an Institute Chair Professor at Indian Institute of Technology Kharagpur, India. He is a Fellow of the World Academy of Sciences, Royal Society of Chemistry, and all three science academies of India, as well as a Sir J.C. Bose National Fellow.
Debdutta Chakraborty, PhD, is an Assistant Professor at Birla Institute of Technology Mesra, India.
Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
List of Contributors
- Rudra Agarwal
- Department of Chemistry
- School of Natural Sciences
- Shiv Nadar University
- Gautam Budhha Nagar, Uttar Pradesh
- India
- Priyanka Aggarwal
- Department of Theoretical Physics
- Asia Pacific Center for Theoretical Physics
- POSTECH
- Pohang
- Korea
- Leandro Ayarde‐Henríquez
- School of Physics
- Trinity College Dublin
- Dublin 2
- Ireland
- Paul W. Ayers
- Department of Chemistry and Chemical Biology
- McMaster University
- Hamilton
- Canada
- Kanagasabai Balamurugan
- Centre for High Computing
- CSIR‐Central Leather Research Institute (CSIR‐CLRI)
- Chennai
- India
- and
- Inorganic and Physical Chemistry Laboratory
- CSIR‐Central Leather Research Institute (CSIR‐CLRI)
- Chennai
- India
- and
- Academy of Scientific and Innovative Research (AcSIR)
- Ghaziabad
- India
- Dali Barman
- Department of Chemistry
- Indian Institute of Technology Patna
- Patna
- India
- Debojit Bhattacharya
- Department of Chemistry
- University of North Bengal
- Siliguri, West Bengal
- India
- Santu Biswas
- Department of Chemistry
- Visva‐Bharati University
- Santiniketan
- India
- Ramon Carbó‐Dorca
- Institute of Computational Chemistry and Catalysis
- University of Girona
- Spain
- and
- Ronin Institute
- Montclair
- USA
- Debdutta Chakraborty
- Department of Chemistry
- Birla Institute of Technology, Mesra
- Ranchi, Jharkhand
- India
- Tanmoy Chakraborty
- Department of Chemistry and Biochemistry
- Sharda School of Basic Sciences and Research
- Sharda University
- Greater Noida
- India
- and
- SVKM'S NMIMS (Deemed to be University)
- Mumbai
- India
- Somesh Chamoli
- Department of Chemistry
- Indian Institute of Technology Bombay
- Powai
- Mumbai
- India
- Eduardo Chamorro
- Departmento de Química
- Centro de Química Teórica & Computational
- (CQT&C) and Department of Chemistry Facultad de Ciencias Exactas
- Universidad Andrés Bello
- Avenida República 275
- Santiago
- Chile
- Shamik Chanda
- Department of Chemical Sciences
- Indian Institute of Science Education and Research Kolkata
- Mohanpur
- Nadia, West Bengal
- India
- Pratim Kumar Chattaraj
- Department of Chemistry
- Birla Institute of Technology, Mesra
- Ranchi, Jharkhand
- India
- Zhong‐hua Cui
- Institute of Atomic and Molecular Physics
- Jilin University
- Changchun
- China
- Snehasis Daschakraborty
- Department of Chemistry
- Indian Institute of Technology Patna
- Patna
- India
- Ayan Datta
- School of Chemical Sciences
- Indian Association for the Cultivation of Science
- Kolkata
- India
- Mario Duque‐Noreña
- Departmento de Química
- Centro de Química Teórica & Computational
- (CQT&C) and Department of Chemistry Facultad de Ciencias Exactas
- Universidad Andrés Bello
- Avenida República 275
- Santiago
- Chile
- Achintya Kumar Dutta
- Department of Chemistry
- Indian Institute of Technology Bombay
- Powai
- Mumbai
- India
- Marco Franco‐Pérez
- Facultad de Química
- Universidad Nacional Autónoma de México, Cd. Universitaria
- Ciudad de Mexico
- Mexico
- Shivangi Garg
- Computational and Theoretical Chemistry Group
- Department of Chemistry & Centre for Advanced Studies in Chemistry
- Panjab University
- Chandigarh
- India
- José L. Gázquez
- Departamento de Química
- Universidad Autónoma Metropolitana‐Iztapalapa
- Ciudad de Mexico
- Mexico
- Debashree Ghosh
- School of Chemical Sciences
- Indian Association for the Cultivation of Science
- Kolkata
- India
- Swapan K. Ghosh
- UM‐DAE‐Centre for Excellence in Basic Sciences
- University of Mumbai
- Mumbai
- India
- Sourav Ghoshal
- Department of Chemistry
- Visva‐Bharati University
- Santiniketan
- India
- Santanab Giri
- School of Applied Science and Humanities
- Haldia Institute of Technology
- Haldia, West Bengal
- India
- Neetu Goel
- Computational and Theoretical Chemistry Group
- Department of Chemistry & Centre for Advanced Studies in Chemistry
- Panjab University
- Chandigarh
- India
- Cristian Guerra
- Departmento de Química
- Centro de Química Teórica & Computational
- (CQT&C) and Department of Chemistry Facultad de Ciencias Exactas
- Universidad Andrés Bello
- Avenida República 275
- Santiago
- Chile
- Kanika Guleria
- Department of Chemistry
- Indian Institute of Technology Patna
- Patna
- India
- Manoj K. Harbola
- Department of Physics
- Indian Institute of Technology Kanpur
- Kanpur
- India
- Ram Kuntal Hazra
- Department of Chemistry
- Physical Division
- University of Delhi
- Delhi
- India
- Xin He
- Qingdao Institute for Theoretical and Computational Sciences
- Institute of Frontier and Interdisciplinary Science
- Shandong University
- Qingdao, Shandong
- P.R. China
- Ruchi Jha
- Advanced Technology Development Centre
- Indian Institute of Technology Kharagpur
- Kharagpur
- India
- Bharti Kapil
- Department of Chemistry
- Physical Division
- University of Delhi
- Delhi
- India
- Soumyajit Karmakar
- Department of Chemistry
- Indian Institute of Technology Kharagpur
- Kharagpur
- India
- Masiyappan Karuppusamy
- Centre for High Computing
- CSIR‐Central Leather Research Institute (CSIR‐CLRI)
- Chennai
- India
- and
- Inorganic and Physical Chemistry Laboratory
- CSIR‐Central Leather Research Institute (CSIR‐CLRI)
- Chennai
- India
- and
- Academy of Scientific and Innovative Research (AcSIR)
- Ghaziabad
- India
- Harsimran Kaur
- Department of Chemistry
- Indian Institute of Technology Bombay
- Powai
- Mumbai
- Maharashtra
- India
- Mayank Khera
- Computational and Theoretical Chemistry Group
- Department of Chemistry & Centre for Advanced Studies in Chemistry
- Panjab University
- Chandigarh
- India
- and
- Department of Applied Science
- Chandigarh College of Engineering
- CGC‐Jhanjheri, Mohali
- India
- Abhishek Kumar
- Department of Physics
- University of Lucknow
- Lucknow, Uttar Pradesh
- India
- and
- Department of Geology
- Babasaheb Bhimrao Ambedkar University (A Central University)
- Lucknow, Uttar Pradesh
- India
- Ashish Kumar
- Department of Physics
- Indian Institute of Technology Kanpur
- Kanpur
- India
- Ratnesh Kumar
- Department of Physics
- University of Lucknow
- Lucknow, Uttar...
| Erscheint lt. Verlag | 10.7.2024 |
|---|---|
| Sprache | englisch |
| Themenwelt | Naturwissenschaften ► Chemie |
| ISBN-10 | 1-394-21764-1 / 1394217641 |
| ISBN-13 | 978-1-394-21764-9 / 9781394217649 |
| Haben Sie eine Frage zum Produkt? |
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