1 edition of **Quantal Density Functional Theory** found in the catalog.

- 107 Want to read
- 10 Currently reading

Published
**2004**
by Springer Berlin Heidelberg in Berlin, Heidelberg
.

Written in English

- Physical organic chemistry,
- Quantum theory,
- Mathematical physics,
- Physics

Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of the many-body electron correlations present in such a description, namely, those due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects. The book further describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT.

**Edition Notes**

Statement | by Viraht Sahni |

Classifications | |
---|---|

LC Classifications | QC173.96-174.52 |

The Physical Object | |

Format | [electronic resource] / |

Pagination | 1 online resource (xiv, 257 p.) |

Number of Pages | 257 |

ID Numbers | |

Open Library | OL27083963M |

ISBN 10 | 3642074197, 3662096242 |

ISBN 10 | 9783642074196, 9783662096246 |

OCLC/WorldCa | 851390980 |

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed this theory, the properties of a many-electron system can be determined by using. Request PDF | Quantal Density Functional Theory (Sahni, Viraht) | This book describes quantum chemistry in terms of classical force fields, gives a new physical understanding of density functional Author: Lou Massa.

Density Functional Theory for Beginners Basic Principles and Practical Approaches Fabio Finocchi Institut des NanoSciences de Paris (INSP) CNRS and University Pierre et Marie Curie Octo 1To the memory of Elena, who made me feel any small progress along the completion of these notes extremely Size: KB. In Quantal Density Functional Theory, Sahni develops a new approach which gives insight into quantum mechanics and renders the many-fermion problem in as close to a classical mechanical and electrodynamical form as can be imagined. The book also describes Schroedinger theory from the new perspective of fields and quantal sources, and it further.

Schr#x00F6;dinger Theory from a #xC;Newtonian#xD; Perspective -- Quantal Density Functional Theory -- New Perspectives on Hohenberg#x;Kohn#x;Sham Density Functional Theory -- Nonuniqueness of the Effective Potential Energy and Wave Function in Quantal Density Functional Theory -- Approximations Within Quantal Density Functional Theory -- Analytical Asymptotic Structure . Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func-tional concepts became subjects of mathematical physics. In a number of activities took place to celebrate the thirtieth an-niversary of Hohenberg-Kohn-Sham theory. I took this an occasion to give lectures on density functional theory to senior students and.

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This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to Cited by: This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter.

The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to. Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter.

It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately Manufacturer: Springer.

Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources.

The fields, which are explicitly defined, are separatelyBrand: Springer-Verlag Berlin Heidelberg. This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure.

What distinguishes the theory. Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all. "Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter.

It is a description in terms of "classical" fields that pervade all space, and their quantal sources. Quantal density functional theory (Q–DFT) is a physical local effective potential theory of electronic structure of both ground and excited states.

It constitutes the mapping from any state of an Cited by: This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter.

The time-independent QDFT constitutes a special case. The 2nd edition describes the further development of the theory, and extendsBrand: Springer-Verlag Berlin Heidelberg. Quantal Density Functional Theory eBook: Sahni, Viraht: : Kindle Store.

Skip to main Try Prime EN Hello, Sign in Account & Lists Sign in Account & Lists Returns & Orders Try Prime Cart. Kindle Store. Go Search Hello Select your Author: Viraht Sahni. Sahni has developed a new approach, termed quantal density functional theory, which simplifies the process of solving the computational problem and at the same time, gives insight into the underlying quantum mechanics.

Further, the book describes Schrodinger theory from the new perspective of fields and quantal sources. Hence, we published Quantal Density Functional Theory inand are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications.

One signi?cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings : Viraht Sahni.

The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives of the traditional approach to electronic structure.

Abstract. Traditional time-dependent (TD) density functional theory (DFT) is based on two postulates: the Hohenberg-Kohn theorem [1,2] that the Schrödinger wavefunction for a system of electrons in an external field is a unique functional of the electronic density p(rt) to within a Cited by: Open Library is an open, editable library catalog, building towards a web page for every book ever published.

Quantal Density Functional Theory II by Viraht Sahni; 1 edition; First published in Quantal Density Functional Theory II | Open Library.

Quantal Density Functional Theory eBook: Viraht Sahni: : Kindle Store. Skip to main content. Try Prime Hello, Sign in Account & Lists Sign in Account & Lists Orders Try Prime Basket.

Kindle Store Go Search Countdown to Black Friday Sale Christmas Shop. This book describes quantum chemistry in terms of classical force fields, gives a new physical understanding of density functional theory in terms of the various classical fields present in a quantum chemical system, and provides a new computational scheme for electronic structure : Lou Massa.

This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and.

Abstract. Quantal density functional theory (Q-DFT) is a local effective potential energy theory [1]–[8] along the lines of Slater theory [9, 10] and traditional Hohenberg-Kohn Cited by: This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter.

The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to Author: Viraht Sahni. adshelp[at] The ADS is operated by the Smithsonian Astrophysical Observatory under NASA Cooperative Agreement NNX16AC86ACited by: This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure.

Abstract. Quantal density functional theory (Q-DFT) [1–18] is a local effective potential energy theory in which the interacting system as described by the Schrödinger equation is mapped into one of noninteracting fermions with equivalent density ρ(r).The existence of such a model system is an the model system, it is then possible to obtain the energy E of the interacting Cited by: