相关论文: Partition theory: A very simple illustration

With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…

Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…

The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…

Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…

The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

The partition function, $U$, the number of available states in an atom or molecules, is crucial for understanding the physical state of any astrophysical system in thermodynamic equilibrium. There are surprisingly few {\em useful}…

A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…

A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…

Using a central limit theorem for arrays of interacting quantum systems, we give analytical expressions for the density of states and the partition function at finite temperature of such a system, which are valid in the limit of infinite…

We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…