相关论文: RhoDyn: a $\rho$-TD-RASCI framework to study ultra…
Time-dependent quantum chemical methods coupled to Gaussian basis sets are gaining popularity in modeling the electron dynamics of atoms and molecules interacting with intense laser fields. Two approaches most widely used for this purpose,…
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light-matter quantum states. Herein, we implement the…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
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…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
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…
The time-dependent restricted-active-space self-consistent-field singles (TD-RASSCF-S) method is presented for investigating TD many-electron dynamics in atoms and molecules. Adopting the SCF notion from the muticonfigurational TD…
A functional heterostructure is central to integrated circuitry in quantum photonics, optoelectronics, neuromorphic computing, spintronics, and straintronics. Recently, heterostructures combining 2D magnets and nonmagnetic transition metal…
Solar flares involve complex processes that are coupled and span a wide range of temporal, spatial, and energy scales. Modeling such processes self-consistently has been a challenge in the past. Here we present results from simulations that…
When matter is exposed to a high-intensity x-ray free-electron-laser pulse, the x rays excite inner-shell electrons leading to the ionization of the electrons through various atomic processes and creating high-energy-density plasma, i.e.,…
To design fast memory devices, we need material combinations which can facilitate fast read and write operation. We present a heterostructure comprising a two-dimensional (2D) magnet and a 2D topological insulator (TI) as a viable option…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line…
We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard x-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin-orbit coupled electronic state that…
Quantum simulation with ultracold atoms provides a versatile platform to emulate condensed-matter models. In particular, momentum-space lattices enable the realization of programmable tight-binding Hamiltonians. Here, we generalize this…
Ultrafast spin dynamics on femto- to picosecond timescales is simulated within a density-operator approach for a Co/Cu bilayer. The electronic structure is represented in a tight-binding form; during the evolution of the density operator,…
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…
We show that quantum rotational wavepacket dynamics in molecules can be described by a new system-environment model, which consists of a rotational subsystem coupled to a magnetically tunable spin bath formed by the nuclear spins within the…