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A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
A previously derived three-dimensional effective lattice theory describing the thermodynamics of QCD with heavy quarks in the cold and dense region is extended through order $\sim u^5\kappa^8$ in the combined character and hopping expansion…
The hybrid power system state estimation problem requires computing the state of the power network using data from both legacy and phasor measurements. Recent research has shown that the normal equations approach in complex variables is…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
A model is proposed to study the hybrid exciton in a quantum dot-dendrimer systems. The semiconductor organic hybrid exciton is studied using a "real space" Green's function method and a diagrammatic technique. The energy of the hybrid…
We present an exact method to calculate the electronic states of one electron Hamiltonians with diagonal disorder. We show that the disorder averaged one particle Green's function can be calculated directly, using a deterministic complex…
The equation of state (EOS) for partially ionized carbon, oxygen, and carbon-oxygen mixtures at temperatures 3\times10^5 K <~ T <~ 3\times10^6 K is calculated over a wide range of densities, using the method of free energy minimization in…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…
The method of the quasiclassical Green's function is used to determine the equilibrium properties of one-dimensional (1D) interacting Fermi systems, in particular, the bulk and the local (near a hard wall) density of states. While this is a…
A unified chiral mean field approach is presented for QCD thermodynamics in a wide range of temperatures and densities. The model simultaneously gives a satisfactory description of lattice QCD thermodynamics and fulfills nuclear matter and…
The proposed earlier relativistic mean-field model with hadron masses and coupling constants depending on the $\sigma$-meson field is generalized to finite temperatures. Within this approach we simulate the in-medium behavior of the hadron…
A simple quasiparticle model, motivated by lowest-order perturbative QCD, is proposed. It is applied to interpret the lattice QCD equation of state. A reasonable reproduction of the lattice data is obtained. In contrast to existing…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ~10 mH or less. Calculations with…
The equation of state of QCD matter for temperatures near and above the quark-hadron transition (165 MeV) is inferred within a Bayesian framework through the comparison of data from the Relativistic Heavy Ion Collider and from the Large…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…