Related papers: Generalized time-dependent generator coordinate me…

The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It…

Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time…

We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations. The theory is implemented by using densities and other information obtained from TDDFT…

Background: Time-dependent techniques in nuclear theory often rely on mean-field or Hartree-Fock descriptions. Beyond mean-field dynamical calculations within the time-dependent density matrix (TDDM) theory have often invoked symmetry…

We present an overview of beyond mean field theories (BMFT) based on the generator coordinate method (GCM) and the recovery of symmetries used in nuclear physics with effective forces. After a reminder of the Hartree-Fock-Bogoliubov (HFB)…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…

The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents…

Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…

Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…

Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…

The equilibration of macroscopic degrees of freedom during the fusion of heavy nuclei, like the charge and the shape, are studied in the Time-Dependent Hartree-Fock theory. The pre-equilibrium Giant Dipole Resonance (GDR) is used to probe…

Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, van Leeuwen's theorem [Phys. Rev. Lett. 82, 3863 (1999)]…

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however,…