Add to ORKGRecently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule. 2
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
Density functional (DF) theory has proved to be a powerful way to determine the ground state energy ...
Simulations based on electronic structure theory naturally include polarization and have no transfer...
Recently, a new connection between density functional theory and kinetic theory has been proposed. I...
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham...
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham...
Abstract In the beginning of quantum mechanical Density-Functional Theory (DFT), there was the Thoma...
Applicability of the approximate kinetic energy functionals to study hydrogen-bonded systems by mean...
By combining methods of kinetic and density functional theory, we present a description of molecular...
Using methods of kinetic theory and liquid state theory we propose a description of the nonequilibri...
By combining methods of kinetic and density functional theory, we present a description of molecular...
Using methods of kinetic theory and liquid state theory we propose a description of the nonequilibri...
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
In view of further application to the study of molecular and atomic sticking on dust particles, we i...
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
Density functional (DF) theory has proved to be a powerful way to determine the ground state energy ...
Simulations based on electronic structure theory naturally include polarization and have no transfer...
Recently, a new connection between density functional theory and kinetic theory has been proposed. I...
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham...
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham...
Abstract In the beginning of quantum mechanical Density-Functional Theory (DFT), there was the Thoma...
Applicability of the approximate kinetic energy functionals to study hydrogen-bonded systems by mean...
By combining methods of kinetic and density functional theory, we present a description of molecular...
Using methods of kinetic theory and liquid state theory we propose a description of the nonequilibri...
By combining methods of kinetic and density functional theory, we present a description of molecular...
Using methods of kinetic theory and liquid state theory we propose a description of the nonequilibri...
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
In view of further application to the study of molecular and atomic sticking on dust particles, we i...
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
International audienceThe decomposition of molecular energies into atomic contributions within Bader...
Density functional (DF) theory has proved to be a powerful way to determine the ground state energy ...
Simulations based on electronic structure theory naturally include polarization and have no transfer...