Related papers: Excited states from time-dependent density functio…

Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven far from its ground-state. This spurious time-dependence is…

This review is based on lectures given by the author at the Enrico Fermi Summer School in Varenna. It presents the basics of Density Functional Theory (DFT) for Fermi superfluids, with particular emphasis on nuclear systems. Special…

A recent paper (Phys. Rev A. 75, 022513 (2007), arXiv:cond-mat/0602020) challenges exact time-dependent density functional theory (TDDFT) on several grounds. We explain why these criticisms are either irrelevant or incorrect, and that TDDFT…

We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…

Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…

Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical processes, given that it bridges the computational efficiency of…

We discuss issues related to pairing dynamics in nuclear large amplitude collective motion. The examples of effects which are not properly described within BCS theory are presented. In the second part we review properties of TDDFT and in…

Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…

We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…

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…