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We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
Modelling interfacial dynamics with soluble surfactants in a multiphase system is a challenging task. Here, we consider the numerical approximation of a phase-field surfactant model with fluid flow. The nonlinearly coupled model consists of…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
In this work, we present a numerical framework for modeling single photon emission from a two level system in open and dissipative systems beyond the Markovian approximation. The method can be readily integrated into standard computational…
We advance a phase-space theory of partially coherent accelerating, non-diffracting beams employing the Wigner distribution function (WDF). We derive a general expression for the WDF of any accelerating, diffraction-free beam of arbitrary…
The quantum walk is a dynamical protocol which describes the motion of spinful particles on a lattice. Also, it has been demonstrated to be a powerful platform to explore topological quantum matter. Recently, the quantum walk in coherent…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
We report studies of state-to-state vibrational energy transfer in an isolated polyatomic molecule driven by combined stimulated Raman adiabatic passage (STIRAP) and counter-diabatic fields (CDF), using as vehicles selective population of…
Quantum interference is a natural consequence of wave-particle duality in quantum mechanics, and is widely observed at the atomic scale. One interesting manifestation of quantum interference is coherent population trapping (CPT), first…
Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF).…
By harnessing multiple degrees of freedom (DoFs) within a single photon, controlled quantum unitaries, such as the two-qubit controlled-NOT (CNOT) gate, play a pivotal role in advancing quantum communication protocols like dense coding and…
Implementation of quantum logical gates for multilevel system is demonstrated through decoherence control under the quantum adiabatic method using simple phase modulated laser pulses. We make use of selective population inversion and…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
The connections between standard theoretical tools used to study open quantum systems can sometimes seem opaque. Whether it is a Lindblad master equation, the equation of motion for the Wigner function or a dissipative Keldysh action,…
We formulate continuous time quantum walks (CTQW) in a discrete quantum mechanical phase space. We define and calculate the Wigner function (WF) and its marginal distributions for CTQWs on circles of arbitrary length $N$. The WF of the CTQW…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…