Related papers: Parallel transport dynamics for mixed quantum stat…
The time-fractional optimal transport (OT) and mean-field planning (MFP) models are developed to describe the anomalous transport of the agents in a heterogeneous environment such that their densities are transported from the initial…
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is a specially…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
A quantum dissipation theory is formulated in terms of hierarchically coupled equations of motion for an arbitrary electronic system coupled with grand canonical Fermion bath ensembles. The theoretical construction starts with the…
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,…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is…
We present a scattering approach for the study of the transport and thermodynamics of quantum systems strongly coupled to their thermal environment(s). This formalism recovers the standard non-equilibrium Green's function expressions for…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Fission resulting from collision of atomic nuclei is systematically investigated based on time-dependent density functional calculations. Time-dependent density functional theory (TDDFT) is a framework, which enables us to treat quantum…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
The multi-terminal generalization of the steady-state density functional theory for the description of electronic and thermal transport (iq-DFT) is presented. The linear response regime of the framework is developed leading to exact…