Journal ArticleDOI
The holographic electron density theorem and quantum similarity measures
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In this article, the holographic property of subsystems of complete, boundaryless electron densities is established, where any nonzero volume piece of the ground state electron density completely determines the electron density of the complete, complete, bou...Abstract:
How much information about the complete molecule is present in a part of the molecule? Quantum similarity measures provide comparisons between molecular electron densities based on integration over the whole space. Such integration involves boundaryless electron densities, whereas an early application of the Hohenberg—Kohn theorem to local subsystems of molecules requires these molecules to be confined to bounded, finite regions of the space. However, actual molecules have no boundaries, they are not confined to any finite region of the space. In order to find deterministic relations between local and global, boundaryless electron densities, and to classify the link between quantum similarity measures involving the full space and local subsystems, the unique extension property called the holographic property of subsystems of complete, boundaryless electron densities is established. Any nonzero volume piece of the ground state electron density completely determines the electron density of the complete, bou...read more
Citations
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Journal ArticleDOI
Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
Chemical information from the source function.
TL;DR: It is concluded that the source function represents a practical tool to disclose the local and nonlocal character of the electron density distributions and to quantify such a locality and nonlocality in terms of a physically sound and appealing chemical partitioning.
Journal ArticleDOI
Chemical fragments in real space: definitions, properties, and energetic decompositions.
TL;DR: The physical and chemical meaning of real space molecular fragments resulting from arbitrary partitions of the density is reviewed under a common unifying formalism and it is argued that the merits of a given decomposition should be judged against both the charge and the energetic image it provides.
Journal ArticleDOI
Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.
TL;DR: A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully.
Journal ArticleDOI
Time-dependent density functional theory for quantum transport
TL;DR: The proposed approach combines time-dependent density functional theory with quantum dissipation theory, and results in a useful tool for studying transient dynamics of electronic systems and construct a number of practical schemes for simulating realistic systems such as nanoscopic electronic devices.
References
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Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
TL;DR: The v-representability problem, which is especially severe for trial first-order density matrices, has been solved and universal variational functionals in Hartree-Fock and other restricted wavefunction theories are presented.
Journal ArticleDOI
A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions
János Pipek,Paul G. Mezey +1 more
TL;DR: In this article, a new intrinsic localization algorithm based on a recently developed mathematical measure of localization is proposed, which is adaptable for both ab initio and semi-empirical methods, even in those cases where the exact form of the atomic basis functions is not defined.
Book
Concepts and applications of molecular similarity
TL;DR: This book discusses the measurement and search for molecular Similarity in Ligand- Receptor Interaction, and an approach to Molecular Similarity.