Related papers: Gauge-invariant formulation of time-dependent conf…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
We analyse the time-dependence of currents in a 1D Bose gas in an optical lattice. For a 1D system, the stability of currents induced by accelerating the lattice exhibits a broad crossover as a function of the magnitude of the acceleration,…
A least-squares formulation of the Moving Discontinuous Galerkin Finite Element Method with Interface Condition Enforcement (LS-MDG-ICE) is presented. This method combines MDG-ICE, which uses a weak formulation that separately enforces a…
We propose a variational formulation for the nonequilibrium thermodynamics of discrete open systems, i.e., discrete systems which can exchange mass and heat with the exterior. Our approach is based on a general variational formulation for…
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…
Electron vortex beams (EVB, also known as twisted electron beams) possess an intrinsic orbital angular momentum (OAM) with respect to their propagation direction. This intrinsic OAM represents a new degree of freedom that provides new…
We have verified a mechanism for Raman excitation of atoms through continuum levels previously obtained by quantum optimal control using the multi-configurational time-dependent Hartree-Fock (MCTDHF) method. For the optimal control, which…
In this paper, authors focus effort on improving the conventional discrete velocity method (DVM) into a multiscale scheme in finite volume framework for gas flow in all flow regimes. Unlike the typical multiscale kinetic methods unified…
In this paper, we propose a robust and efficient numerical method to compute the dynamics of the rotating two-component dipolar Bose-Einstein condensates (BEC). Using the rotating Lagrangian coordinates transform \cite{BMTZ2013}, we…
High Harmonic Generation (HHG), which has been widely used in atomic gas, has recently expanded to solids as a means to study highly nonlinear electronic response in condensed matter and produce coherent high frequency radiation with new…
The time evolution of a closed quantum system is connected to its Hamiltonian through Schroedinger's equation. The ability to estimate the Hamiltonian is critical to our understanding of quantum systems, and allows optimization of control.…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
Quantum dynamics simulations (QDSs) are one of the most highly anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation algorithms is commonly time dependent so that long time dynamics…
In the study of rarefied gas dynamics, the discrete velocity method (DVM) has been widely employed to solve the gas kinetic equations. Although various versions of DVM have been developed, their performance, in terms of accuracy and…
We propose a fourth-order unfitted characteristic finite element method to solve the advection-diffusion equation on time-varying domains. Based on a characteristic-Galerkin formulation, our method combines the cubic MARS method for…
The time-dependent variational principle is used to optimize the linear and nonlinear parameters of Gaussian basis functions to solve the time-dependent Schrodinger equation in 1 and 3 dimensions for a one-body soft Coulomb potential in a…
A discontinuous Galerkin time-domain (DGTD) method based on dynamically adaptive Cartesian meshes (ACM) is developed for a full-wave analysis of electromagnetic fields in dispersive media. Hierarchical Cartesian grids offer simplicity close…
The oscillations observed in many time series, particularly in biomedicine, exhibit morphological variations over time. These morphological variations are caused by intrinsic or extrinsic changes to the state of the generating system,…
Symplectic schemes are powerful methods for numerically integrating Hamiltonian systems, and their long-term accuracy and fidelity have been proved both theoretically and numerically. However direct applications of standard symplectic…
A general {\it ab-initio} and non-perturbative method to solve the time-dependent Schr\"odinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom, i.e., beyond the models of quasi-one-electron or…