Related papers: Exact numerical methods for electron-phonon proble…
The density matrix renormalization group (DMRG) method and its applications to finite temperatures and two-dimensional systems are reviewed. The basic idea of the original DMRG method, which allows precise study of the ground state…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
We present an algorithm for the calculation of eigenstates with definite linear momentum in quantum lattices. Our method is related to the Density Matrix Renormalization Group, and makes use of the distribution of multipartite entanglement…
A new numerical method for the solution of the Dynamical Mean Field Theory's self-consistent equations is introduced. The method uses the Density Matrix Renormalization Group technique to solve the associated impurity problem. The new…
We introduce a hybrid approach to applying the density matrix renormalization group (DMRG) to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set along the remaining two directions. This…
We present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon matrix elements are defined as the second derivative of the…
We describe the extension of the density matrix embedding theory (DMET) framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
This paper presents the first application of the direct parametrisation method for invariant manifolds to a fully coupled multiphysics problem involving the nonlinear vibrations of deformable structures subjected to an electrostatic field.…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…
We construct a set of exact ground states with a localized ferromagnetic domain wall and an extended spiral structure in a deformed flat-band Hubbard model. In the case of quarter filling, we show the uniqueness of the ground state with a…
The renormalization group has proven to be a very powerful tool in physics for treating systems with many length scales. Here we show how it can be adapted to provide a new class of algorithms for discrete optimization. The heart of our…
The frozen-phonon method, used to calculate electron-phonon coupling effects, requires calculations of the investigated structure using atomic coordinates displaced according to a certain phonon eigenmode. The process of "freezing-in" the…
In this paper we present a new approach how to extract polarization-dependent exchange-correlation energy densities for two-dimensional systems from reference densities and energies of quantum dots provided by exact diagonalization.…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
This paper discusses and analyses two domain decomposition approaches for electromagnetic problems that allow the combination of domains discretised by either N\'ed\'elec-type polynomial finite elements or spline-based isogeometric…
We consider an effective field theory of unstable particles (resonances) using the complex-mass renormalization. As an application we calculate the masses and the widths of the $\rho$ meson and the Roper resonance.
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…