Related papers: Density functional theory and quantum computation

The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…

An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

The rich and diverse dynamics of particle-based systems ultimately originates from the coupling of their degrees of freedom via internal interactions. To arrive at a tractable approximation of such many-body problems, coarse-graining is…

Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…

Quantum phase transitions also occur in non-Hermitian systems. In this work we show that density functional theory, for the first time, uncovers universal behaviors for phase transitions in non-Hermitian many-body systems. To be specific,…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…

We discuss time dependent quantum systems on bounded domains. Our work may be viewed as a framework for several models, including linear iterations involved in time dependent density functional theory (TDDFT), the Hartree-Fock model, or…

Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…

We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

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 propose a new approach to quantum phase transitions in terms of the density-functional fidelity, which measures the similarity between density distributions of two ground states in parameter space. The key feature of the approach, as we…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…