RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY – serie
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10 produkter
RECENT PROGRESS IN ORBITAL-FREE DENSITY FUNCTIONAL THEORY
Av Wesolowski Tomasz a, Tomasz A Wesolowski m. fl.
Inbunden, 2013
2378 kr
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This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional …
RECENT ADVANCES IN DENSITY FUNCTIONAL METHODS, PART I
Av CHONG DELANO P, Delano P Chong
Inbunden, 1995
2462 kr
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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 …
RECENT ADVANCES IN QUANTUM MONTE CARLO METHODS
Av JR WILLIAM A LESTER, William A Lester
Inbunden, 1997
1226 kr
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The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve …
RECENT ADVANCES IN COUPLED-CLUSTER METHODS
Av BARTLETT RODNEY J, Rodney J Bartlett
Inbunden, 1997
1807 kr
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Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as …
RECENT ADVANCES IN DENSITY FUNCTIONAL METHODS, PART II
Av CHONG DELANO P, Delano P Chong
Inbunden, 1997
1966 kr
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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 …
RECENT ADVANCES IN DENSITY FUNCTIONAL METHODS, PART II
Av CHONG DELANO P, Delano P Chong
Häftad, 1997
1203 kr
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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 …
RECENT ADVANCES IN MULTIREFERENCE METHODS
Inbunden, 1999
1558 kr
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Recently, accurate ab initio quantum computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a whole new area and has also had a profound impact on the potential of theoretical chemistry.The multiconfigurational SCF …
RECENT ADVANCES IN DENSITY FUNCTIONAL METHODS, PART III
Av BARONE VINCENZO, Vincenzo Barone m. fl.
Inbunden, 2002
2371 kr
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In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry …
RECENT ADVANCES IN QUANTUM MONTE CARLO METHODS - PART II
Av LESTER WILLIAM A, William A Lester m. fl.
Inbunden, 2002
1955 kr
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This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte …
RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY
Av HIRAO KIMIHIKO, Kimihiko Hirao m. fl.
Inbunden, 2004
2587 kr
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Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately …
