In the last few years, the improvements in computer hardware and software have allowed the simulation of molecules and materials with an increasing number of atoms. However, the most accurate electronic structure methods based on N-particle wave functions, e.g., the con\u85guration interaction (CI
We develop a new family of electronic structure methods for capturing at the same time the dynamic a...
Chemical phenomena are largely determined by the behaviour of electrons in atoms or molecules. Knowl...
The energy functional of the one-particle reduced density matrix (1- RDM) is called natural orbital ...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
Pragmatic modeling of a chemical system requires a method that will produce results of desirable acc...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density...
Abstract State-of-the-art treatment of nuclei and electrons in materials uses ab initio molecular dy...
A natural orbital functional (NOF) satisfying the properties of the reduced density matrices is crit...
CONSPECTUS: Ab initio modeling of matter has become a pillar of chemical research: with ever-increas...
This book covers the theory of electronic structure of materials, with special emphasis on the usage...
We investigate whether the natural orbitals (NOs) minimize ‖Ψ − Φ‖2, where Ψ is a wave function and ...
The field of molecular electronic structure theory has developed rapidly during the last decades, al...
In this study, a computational molecular orbital theory experiment was implemented in a first-semest...
Practical quantum mechanical simulations of materials, which take into account explicitly the electr...
We develop a new family of electronic structure methods for capturing at the same time the dynamic a...
Chemical phenomena are largely determined by the behaviour of electrons in atoms or molecules. Knowl...
The energy functional of the one-particle reduced density matrix (1- RDM) is called natural orbital ...
One of the central problems of solid state physics and quantum chemistry is to find an accurate and ...
Pragmatic modeling of a chemical system requires a method that will produce results of desirable acc...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density...
Abstract State-of-the-art treatment of nuclei and electrons in materials uses ab initio molecular dy...
A natural orbital functional (NOF) satisfying the properties of the reduced density matrices is crit...
CONSPECTUS: Ab initio modeling of matter has become a pillar of chemical research: with ever-increas...
This book covers the theory of electronic structure of materials, with special emphasis on the usage...
We investigate whether the natural orbitals (NOs) minimize ‖Ψ − Φ‖2, where Ψ is a wave function and ...
The field of molecular electronic structure theory has developed rapidly during the last decades, al...
In this study, a computational molecular orbital theory experiment was implemented in a first-semest...
Practical quantum mechanical simulations of materials, which take into account explicitly the electr...
We develop a new family of electronic structure methods for capturing at the same time the dynamic a...
Chemical phenomena are largely determined by the behaviour of electrons in atoms or molecules. Knowl...
The energy functional of the one-particle reduced density matrix (1- RDM) is called natural orbital ...
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