Related papers: Efficient time-dependent vibrational coupled clust…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
Hybrid quantum-classical algorithms have been proposed to circumvent noise limitations in quantum computers. Such algorithms delegate only a calculation of the expectation value to the quantum computer. Among them, the Variational Quantum…
We propose a systematic approach to the basis set extension for nonadiabatic dynamics of entangled combination of nuclear coherent states (CSs) evolving according to the time-dependent variational principle (TDVP). TDVP provides a rigorous…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
We describe a method for incorporating ambipolar diffusion in the strong coupling approximation into a multidimensional magnetohydrodynamics code based on the total variation diminishing scheme. Contributions from ambipolar diffusion terms…
The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…
Starting from a quantum theory of dissipation for nuclear collective motion, the time-dependent generator coordinate method (TDGCM) is extended to allow for dissipation effects in the description of induced fission dynamics. The extension…
We present a comprehensive study of MHD waves and instabilities in a weakly ionised system, e.g., an interstellar molecular cloud. We determine all the critical wavelengths of perturbations across which the sustainable wave modes can change…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
We propose the powerful integration of the Hybrid Monte Carlo (hybridMC) algorithm and Well-Tempered Metadynamics. This new algorithm, hybridMC-MetaD, enhances the flexibility and applicability of metadynamics by allowing for the…
We describe experimentally observed collective dynamics in colloidal suspensions of model hard-sphere particles using a modified mode coupling theory (MCT). This rescaled MCT is capable to describe quantitatively the wave-vector and…
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…
We introduce a method to simulate open quantum many-body dynamics by combining time-dependent variational Monte Carlo (tVMC) with quantum trajectory techniques. Our approach unravels the Lindblad master equation into an ensemble of…
The Direct Simulation Monte Carlo (DSMC) method is widely employed for simulating rarefied nonequilibrium gas flows. With advances in aerospace engineering and micro/nano-scale technologies, gas flows exhibit the coexistence of rarefied and…
We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the deuterium chromophore's vibrational motion in the molecule CDBrClF. The original model has 4 degrees of freedom, three positions and one representing…
We propose a method of construction of a normalized vibrational Hamiltonian of a highly excited molecular system with $n$ degrees of freedom in the case of a a $p:q$ resonance. We present also the counting of all the independent operators…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Effective descriptions accounting for the evolution of quantum systems that are acted on by a bath are desirable. As the number of bath degrees of freedom increases and full quantum simulations turn out computationally prohibitive, simpler…