Related papers: One particle spectral function and analytic contin…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We investigate the Pad\'e approximation method for the analytic continuation of numerical data and its ability to access, from the Euclidean propagator, both the spectral function and part of the physical information hidden in the second…
The effective mass approximation is widely used across models of carrier transport, optical response, and excitons in semiconductors and insulators, but its validity hinges on the assumption that the band dispersion $E_n(\mathbf{k})$ at the…
We present a self-consistent electronic structure calculation method based on the {\it Exact Muffin-Tin Orbitals} (EMTO) Theory developed by O. K. Andersen, O. Jepsen and G. Krier (in {\it Lectures on Methods of Electronic Structure…
In this article we perform a critical assessment of different known methods for the analytical continuation of bosonic functions, namely the maximum entropy method, the non-negative least-square method, the non-negative Tikhonov method, the…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…
The development of emulators for the evaluation of many-body observables has gained increasing attention over the last years. In particular the framework of eigenvector continuation (EC) has been identified as a powerful tool when the…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…
We present a new algorithm to analytically continue the self-energy of quantum many-body systems from Matsubara frequencies to the real axis. The method allows straightforward, unambiguous computation of electronic spectra for lattice…