Related papers: Ab initio molecular dynamics using density based e…

We examine the leading order semiclassical gradient corrections to the non-interacting kinetic energy density functional of a two dimensional Fermi gas by applying the extended Thomas-Fermi theory at finite temperature. We find a non-zero…

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…

We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to…

Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…

Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

We construct a density functional theory for two-dimension electron (hole) gases subjected to both strong magnetic fields and external potentials. In particular, we are focused on regimes near even-denominator filling factors, in which the…

We consider a dilute homogeneous mixture of bosons and spin-polarized fermions at zero temperature. We first construct the formal scheme for carrying out systematic perturbation theory in terms of single particle Green's functions. We…

The semi-classical approach leading to the Thomas-Fermi (TF) model provides a simple universal thermodynamic description of the electronic cloud surrounding the nucleus in an atom. This model is known to be exact at the limit of…

The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation energies can…

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…

The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…

A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…

Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

At present there are two vastly different ab initio approaches to the description of the the many-body dynamics: the Density Functional Theory (DFT) and the functional integral (path integral) approaches. On one hand, if implemented…

In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…