Related papers: Time-dependent density-functional calculation of n…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
As theoretical knowledge and experimental verification of nuclear cross sections increases it becomes possible to refine analytic representations for nuclear reaction rates. In this paper mathematical/statistical techniques for deriving…
The coupling constant dependence is derived in time-dependent {\em current} density functional theory. The scaling relation can be used to check approximate functionals and in conjunction with the adiabatic connection formula to obtain the…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
The microscopic framework of time-dependent covariant density functional theory is applied to study multinucleon transfer reactions, with transfer probabilities calculated using the particle number projection method. It is found that…
A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…
One-dimensional reaction-diffusion systems are mapped through a similarity transformation onto integrable (and a priori non-stochastic) quantum chains. Time-dependent properties of these chemical models can then be found exactly. The…
Floquet formulation of time-dependent density-functional theory is revisited in light of its recent criticism [Maitra and Burke, Chem. Phys. Lett. 359 (2002), 237]. It is shown that Floquet theory is well founded and its criticism has…
We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse…
Nonequilibrium Green's functions represent underutilized means of studying the time evolution of quantum many-body systems. In view of a rising computer power, an effort is underway to apply the Green's functions formalism to the dynamics…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital…
The general expectation that, in principle, time-dependent density functional theory (TDDFT) be an exact formulation of the time-evolution of an interacting N-electron system is critically reexamined. It is demonstrated that the previous…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use…
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for…