Related papers: Ab initio quantum embedding at finite temperature …

The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids at thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when…

A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…

In this work quantum electrodynamics at T > 0 is considered. For this purpose we use thermo field dynamics and the causal approach to quantum field theory according to Epstein and Glaser, the latter being a rigorous method to avoid the…

We demonstrate an algebraic construction of frequency-dependent bath orbitals which can be used in a robust and rigorously self-consistent DMFT-like embedding method, here called $\omega-$DMFT, suitable for use with Hamiltonian-based…

The basic idea of Frozen-Density Embedding Theory (FDET) is the constrained minimisation of the Hohenberg-Kohn density functional $E^{HK}[\rho]$ performed using the auxiliary functional $E_{v_{AB}}^{FDET}[\Psi_A,\rho_B]$, where $\Psi_A$ is…

The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We analyze the finite-temperature effects on the phase diagram describing the insulating properties of interacting 1D bosons in a quasi-periodic lattice. We examine thermal effects by comparing experimental results to exact diagonalization…

The performance of embedding methods is directly tied to the quality of the bath orbitals construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As…

We introduce a class of states, called minimally entangled typical thermal states (METTS), designed to resemble a typical state of a quantum system at finite temperature with a bias towards classical (minimally entangled) properties. These…

Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…

Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…

The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…

Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…

In certain special circumstances, such as in the vicinity of a black hole or in a uniformly accelerating frame, vacuum fluctuations appear to give rise to a finite-temperature environment. This effect, currently without experimental…

In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM…

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics that also has fundamental implications for condensed matter physics. In this work, we use minimally…

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…