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 (extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory. In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities. These...
Coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the co...
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 DFR 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...
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the loc...
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 (MCSCF)/CASSCF method is an attempt to generalize the Hartree-Fock (HF) model and to treat real chemical processes, where nondynamic correlation is important, while keeping the conceptual simplicity of the HF model as much as possible. Although MCSCF/CASSCF itself does not include dynamic correlations, it...
Recently, accurate ab initio quantum computational chemistry has evolved dramatically. In particular, the development of multireference-based approach...
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 accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of...
Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes ne...
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 and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in...
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computat...
There are many chemistry software packages in existence today encompassing a variety of theoretical methods and computational techniques. Many of the programs currently used are well established but evolving constantly and it is believed the time is right to revisit the state of the software in light of major developments in functionality and computer hardware. This book is a reference for computational software, not as a series of user manuals, but as an update on new developments in the major program packages highlighting what is unique to these packages and also fundamental techniques that...
There are many chemistry software packages in existence today encompassing a variety of theoretical methods and computational techniques. Many of the ...
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 theory. The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include...
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by...
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. This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology and applications.
For atoms and molecules, the results from DFT often rival those obtained by "ab initio" quantum chemistry, partly because larger basis sets can be use...
