Related papers: Variational Wavefunction for the Periodic Anderson…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
This paper proposes the design of Fractional Order (FO) Butterworth filter in complex w-plane (w=sq; q being any real number) considering the presence of under-damped, hyper-damped, ultra-damped poles. This is the first attempt to design…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
We investigate the effect of the Coulomb interaction, $U_{cf}$, between the conduction and f electrons in the periodic Anderson model using the density-matrix renormalization-group algorithm. We calculate the excitation spectrum of the…
The Gutzwiller approximation (GA) for Gutzwiller-projected grand canonical wave functions with fugacity factors is investigated in detail. Our systems in general contain inhomogeneity and local magnetic moments. In deriving renormalization…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stillinger, et al and of Ojamae, et al. were used. Initial pair…
We investigate the accuracy of trial wave function for quantum Monte Carlo based on pfaffian functional form with singlet and triplet pairing. Using a set of first row atoms and molecules we find that these wave functions provide very…
We present a novel technique well suited to study the ground state of inhomogeneous fermionic matter in a wide range of different systems. The system is described using a Fermionic Shadow wavefunction (FSWF) and the energy is computed by…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the…
We study the analytic structure of light-front wave functions (LFWFs) and its consequences for hadron form factors using an explicitly Lorentz-invariant formulation of the front form. The normal to the light front is specified by a general…
Using the perturbation method based on a variational phonon basis obtained by the modified Lang-Firsov (MLF) transformation, the two-site single polaron Holstein model is studied in presence of a difference in bare site energies…
A generalized Anderson model for a magnetic ion in a harmonic potential is formulated. The model is investigated by the numerical renormalization group(NRG) method. In addition to the conventional s-wave screening, the model exhibits phonon…
We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functions, and is instead formulated entirely in terms of static…
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…
Different computational techniques for cosmological phase transition parameters can impact the Gravitational Wave (GW) spectra predicted in a given particle physics model. To scrutinize the importance of this effect, we perform large-scale…