Related papers: First-Principles Momentum-Dependent Local Ansatz W…
We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a…
The momentum distribution of the unpolarized uniform electron gas in its Fermi-liquid regime, n(k,r_s), with the momenta k measured in units of the Fermi wave number k_F and with the density parameter r_s, is constructed with the help of…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
Atomic force microscope (AFM) generally works on the basis of manipulating absolute magnitude of van der Waals (vdW) force between the tip and specimen. The force is, however, less sensitive to alternation of atom species than to tip-sample…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
By employing a combined method of density functional theory and dynamical mean field theory (DFT+DMFT) we investigate the effect of electronic correlations on the magnetic and superconducting properties of the iron-based parent compound…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
We give a new coherent description of the first-order Fermi acceleration of particles in shock waves from the point of view of stochastic process of the individual particles, under the test particle approximation. The time development of…
In this note a one-dimensional band model is proposed based on a periodic Dirac comb having an identical mass distribution $m(x)$ . in each unit cell. The mass function is represented as a Hermitian, non-local separable operator. Two…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
We propose a systematic approach to the systems of correlated electrons, the so-called $\mathbf{k}$-DE-GWF method, based on reciprocal-space ($\mathbf{k}$-resolved) diagrammatic expansion of the variational Gutzwiller-type wave function for…
We describe the dynamics of a single fermion in a dispersionless band coupled to the 2+1 dimensional conformal field theory (CFT) describing the quantum phase transition of a bosonic order parameter with N components. The fermionic spectral…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Standard methods used for computing the dynamics of a quantum many-body system are the mean-field (MF) approximations such as the time-dependent Hartree-Fock (TDHF) approach. Even though MF approaches are quite successful, they suffer some…
The momentum and energy dependence of the weight distribution in the vicinity of the one-electron spectral-function singular branch lines of the 1D Hubbard model is studied for all values of the electronic density and on-site repulsion $U$.…
We study the thermal and electric transport of a fluid of interacting Dirac fermions using a Boltzmann approach. We include Coulomb interactions, a dilute density of charged impurities and the presence of a magnetic field to describe both…
We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…