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Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a (momentum dependent) ``external'' self-energy \Sigma_k. This external self-energy describes non-local dynamical…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
Theoretical methods that are accurate for both short-distance observables and long-wavelength collective modes are still being developed for the Hubbard model. Here, we benchmark an approach that combines dynamical mean-field theory (DMFT)…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
The results of systematic calculations of isospin-symmetry-breaking corrections to superallowed beta-decays based on the self-consistent isospin- and angular-momentum-projected nuclear density functional theory (DFT) are reviewed with an…
A nonperturbative quantum impurity solver is proposed based on a formally exact hierarchical equations of motion (HEOM) formalism for open quantum systems. It leads to quantitatively accurate evaluation of physical properties of strongly…
Strong repulsive interactions between electrons can lead to a Mott metal-insulator transition. The Dynamical Mean-Field Theory (DMFT) explains the critical end-point and hysteresis region with single-particle concepts such as the spectral…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
In this paper, I discuss the finite-temperature metal-insulator transition of the paramagnetic Hubbard model within dynamical mean-field theory. I show that coexisting solutions, the hallmark of such a transition, can be obtained in a…
We address the steady-state behavior of a system consisting of several correlated monoatomic layers sandwiched between two metallic leads under the influence of a bias voltage. In particular, we investigate the effect of the local Hubbard…
Using the dynamical mean-field theory (DMFT) we study the paramagnetic phase of the Hubbard model with the density of states (DOS) corresponding to the three-dimensional cubic lattice and the two-dimensional square lattice, as well as a DOS…