Related papers: Fully self-consistent GW calculations for atoms an…
Scaling expressions for the free energy are derived, using the Luttinger-Ward (LW) functional approach in the Eliashberg framework, for two different models of quantum critical point (QCP). First, we consider the spin-density-wave (SDW)…
Long-range correlations, which are partially responsible for the observed fragmentation and depletion of low-lying single-particle strength, are studied in the Green's function formalism. The self-energy is expanded up to second order in…
Quantum mechanics in phase space (or deformation quantization) appears to fail as an autonomous quantum method when infinite potential walls are present. The stationary physical Wigner functions do not satisfy the normal eigen equations,…
The optimized single-particle wave functions contained in the parameters of the Hubbard model (t and U) were determined for an infinite atomic chain. In effect, the electronic properties of the chain as a function of interatomic distance R…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The Anderson model for a single impurity coupled to two leads is studied using the $GW$ approximation in the strong electron-electron interaction regime as a function of the alignment of the impurity level relative to the chemical…
Molecular excitations in the liquid-phase environment are renormalized by the surrounding solvent molecules. Herein, we employ the GW approximation to investigate the solvation effects on the ionization energy of phenol in various solvent…
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…
Approximate bound state solutions of the Dirac equation with -deformed Woods-Saxon plus a new generalized ring-shaped potential are obtained for any arbitrary L-state. The energy eigenvalue equation and corresponding two-component wave…
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates…
We present a fully self-consistent combined GW and dynamical mean field (GW+DMFT) study of the spectral properties of the extended two-dimensional Hubbard model. The inclusion of the local dynamical vertex stemming from the DMFT self-energy…
We consider the radial Schr\" odinger equation with the pseudo-Gaussian potential. By making an ansatz to the solution of the eigenvalue equation for the associate Hamiltonian, we arrive at the general exact eigenfunction. The values of…
We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent…
We present a massively parallel algorithm for calculating the self-energy in self-consistent finite temperature perturbation theory for lattice models. The algorithm uses analytic functions with appropriate asymptotic high frequency…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's…
Gravitational wave (GW) astronomy has opened a new window on the Universe, allowing to obtain constraints on dark energy and gravity independent from other electromagnetic waves observations, such as large scale structure (LSS). For the…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…