Related papers: Machine-learning semi-local density functional the…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
Spinless fermions on highly frustrated lattices are characterized by a lowest single-particle band which is completely flat. Concrete realizations are provided by the sawtooth chain and the kagome lattice. For these models a real-space…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We present a hybrid scheme based on classical density functional theory and machine learning for determining the equilibrium structure and thermodynamics of inhomogeneous fluids. The exact functional map from the density profile to the…
A practical finite temperature theory is developed for the superfluid regime of a weakly interacting Bose gas in an optical lattice with additional harmonic confinement. We derive an extended Bose-Hubbard model that is valid for shallow…
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and…
The local moment approach (LMA) has presented itself as a powerful semi-analytical quantum impurity solver (QIS) in the context of the dynamical mean-field theory (DMFT) for the periodic Anderson model and it correctly captures the low…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
The last decade has witnessed an impressive progress in the theoretical understanding of transport properties of clean, one-dimensional quantum lattice systems. Many physically relevant models in one dimension are Bethe-ansatz integrable,…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
We investigate the thermodynamic properties of the Hubbard model on the Bethe lattice with a coordination number of 3 using the thermal canonical tree tensor network method. Our findings reveal two distinct thermodynamic phases: a…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
The Hubbard model is a longstanding problem in the theory of strongly correlated electrons and a very active one in the experiments with ultracold fermionic atoms. Motivated by current and prospective quantum simulations, we apply a…
Explaining quantum many-body dynamics is a long-held goal of physics. A rigorous operator algebraic theory of dynamics in locally interacting systems in any dimension is provided here in terms of time-dependent equilibrium (Gibbs)…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…