Related papers: Turbo charging time-dependent density-functional t…

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,…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability…

We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…

We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…

We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…

We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…

The main goal of this paper is to obtain the exact quantum solutions for charge space in a superconductor with time-dependent parameters using the London approach. We introduce a new quantization scheme for the charge inside a…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

A fundamental property of a quantum system driven by an external field is that when the field is turned off the positions of its response frequencies are independent of the time at which the field is turned off. We show that this leads to…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…

Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…

In this work, the dynamics of dephasing (without relaxation) in the presence of a chaotic oscillator is theoretically investigated. The time-dependent density functional theory (TDDFT) framework was employed in tandem with the Lindblad…

Time-Dependent Density Functional Theory is mathematically formulated through non-linear coupled time-dependent 3-dimensional partial differential equations and it is natural to expect a strong sensitivity of its solutions to variations of…