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Recent Advances In Density Functional Methods, Part Ii
  • Language: en
  • Pages: 340

Recent Advances In Density Functional Methods, Part Ii

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.

Recent Advances in Density Functional Methods
  • Language: en
  • Pages: 436

Recent Advances in Density Functional Methods

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Recent Advances In Density Functional Methods, Part I
  • Language: en
  • Pages: 427

Recent Advances In Density Functional Methods, Part I

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Commencement
  • Language: en
  • Pages: 232

Commencement

  • Type: Book
  • -
  • Published: 1957
  • -
  • Publisher: Unknown

None

Register of the University of California
  • Language: en
  • Pages: 1638

Register of the University of California

  • Type: Book
  • -
  • Published: 1956
  • -
  • Publisher: Unknown

None

Commencement[programme]
  • Language: en
  • Pages: 220

Commencement[programme]

  • Type: Book
  • -
  • Published: 1956
  • -
  • Publisher: Unknown

None

Directory of Graduate Research
  • Language: en
  • Pages: 1846

Directory of Graduate Research

  • Type: Book
  • -
  • Published: 2001
  • -
  • Publisher: Unknown

Faculties, publications and doctoral theses in departments or divisions of chemistry, chemical engineering, biochemistry and pharmaceutical and/or medicinal chemistry at universities in the United States and Canada.

National Union Catalog
  • Language: en
  • Pages: 714

National Union Catalog

  • Type: Book
  • -
  • Published: 1956
  • -
  • Publisher: Unknown

Includes entries for maps and atlases

Bulletin of the Chemical Society of Japan
  • Language: en
  • Pages: 794

Bulletin of the Chemical Society of Japan

  • Type: Book
  • -
  • Published: 2000
  • -
  • Publisher: Unknown

None