Related papers: Unifying Variational and Dynamical Quantum Embeddi…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
The study of strongly correlated electron systems remains a fundamental challenge in condensed matter physics, particularly in two-dimensional (2D) systems hosting various exotic phases of matter including quantum spin liquids,…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
Understanding the interplay between electronic correlations and band topology remains a central challenge in condensed matter physics, primarily hindered by a language mismatch problem. While band topology is naturally formulated within a…
We provide a mathematical analysis of the Dynamical Mean-Field Theory, a celebrated representative of a class of approximations in quantum mechanics known as embedding methods. We start by a pedagogical and self-contained mathematical…
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…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
We develop an extension of the Gutzwiller approximation to finite temperatures based on the Dirac-Frenkel variational principle. Our method does not rely on any entropy inequality, and is substantially more accurate than the approaches…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
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…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
Recently, Fukushima [Phys. Rev. B \textbf{78} 115105 (2008)] proposed a systematic derivation of the Gutzwiller approximation for the t-J model. In the present paper, using this approach we construct an effective single-particle…
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic…
We consider a recently proposed model to understand the rigidity transition in confluent tissues and we derive the dynamical mean field theory (DMFT) equations that describes several types of dynamics of the model in the thermodynamic…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
We present a compact dynamical mean-field theory (DMFT) for large networks of coupled phase oscillators whose phases live on the circle $S^1$ and interact with both coherent mean-field coupling and quenched randomness. Starting from wrapped…