Related papers: Linking entanglement and quantum phase transitions…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

These lectures give an overview of the ongoing application of effective field theory (EFT) and renormalization group (RG) concepts and methods to density functional theory (DFT), with special emphasis on the nuclear many-body problem.

Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…

A general geometrical structure of the entanglement entropy for spatial partition of a relativistic QFT system is established by using methods of the effective gravity action and the spectral geometry. A special attention is payed to the…

Considerable theoretical and experimental efforts have been devoted to the quench dynamics, in particular, the dynamical quantum phase transition (DQPT) and the steady-state transition. These developments have motivated us to study the…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

We introduce a novel class of phase transitions separating quantum states with different entanglement features. An example of such an "entanglement phase transition" is provided by the many-body localization transition in disordered quantum…

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…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

The competition between unitary quantum dynamics and dissipative stochastic effects, as emerging from continuous-monitoring processes, can culminate in measurement-induced phase transitions. Here, a many-body system abruptly passes, when…

Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

We study quantum entanglement in one-dimensional correlated fermionic system. Our results show, for the first time, that entanglement can be used to identify quantum phase transitions in fermionic systems.

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Spatial entanglement of quantum states has become a central paradigm of many-body physics. Here, we unearth a fundamentally different form of entanglement, the entanglement between imaginary time scales. This time-scale entanglement is…