相关论文: Variational Wavefunction for the Periodic Anderson…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
We consider the correlation of two single-particle probability densities $|\Psi_{E}({\bf r})|^{2}$ at coinciding points ${\bf r}$ as a function of the energy separation $\omega=|E-E'|$ for disordered tight-binding lattice models (the…
We present analytic results for ground-state properties of Hubbard-type models in terms of the Gutzwiller variational wave function with non-zero values of the magnetization m. In dimension D=1 approximation-free evaluations are made…
The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between…
The Gutzwiller variational wave function is shown to correspond to a particular disentanglement of the thermal evolution operator, and to be physically consistent only in the temperature range U<<kT<<E_F, the Fermi energy of the…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
We study the (spinless) Falicov-Kimball model extended by a finite band width (hopping $t_f$) of the localized (f-) electrons in infinite dimensions in the weak-coupling limit of a small local interband Coulomb correlation $U$ for half…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. In this work we introduce a new fractional operator…
To address the frequency stability challenges posed by the rising penetration of power electronics in power systems, HVDC-connected offshore wind power plants (OWPPs) are increasingly expected to provide inertial response and frequency…
Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the…
We use the Matsubara functional renormalization group (FRG) to describe electronic correlations within the single impurity Anderson model. In contrast to standard FRG calculations, we account for the frequency-dependence of the two-particle…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The approximate evaluation of these variational ground states…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
The Gutzwiller technique has long been known as a method to include correlations in electronic structure calculations. Here we implement an ab-initio Gutzwiller+LDA calculation, and apply it to a classic problem, the ferromagnetism of bulk…
The wave function of a non-relativistic particle in a periodic potential admits oscillatory solutions, the Bloch waves. In the presence of a random noise contribution to the potential the wave function is localized. We outline a new proof…