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Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schr\"odinger equation is of keen interest in modern electronic structure…
Projective measurements of collective observables can be employed to herald the preparation of entangled states of quantum systems, and the resulting conditional dynamics is usually handled by stochastic master equation (SME) for small…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
The astrophysically important electric quadrupole (E2) and magnetic dipole (M1) transitions for the low-lying states of triply ionized titanium (Ti IV) are calculated very accurately using a state-of-art all-order many-body theory called…
This paper investigates to identify phase transitions in condensed liquid cesium metal by considering the variation of intermolecular potential parameters \epsilon and r_m in the whole liquid range, with \epsilon being the potential…
A variety of on-orbit imaging and spectroscopic observations are used to characterize the Charge Transfer Efficiency (CTE) of the Charge-Coupled Device (CCD) of the Space Telescope Imaging Spectrograph (STIS) aboard the Hubble Space…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events,…
We present an example for the phase transition between a topological non-trivial solid phase and a trivial solid phase in the quantum dimer model(QDM) on triangular lattice. Such a transition is beyond the Landau's paradigm of phase…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
This work presents a unified dissipaton-equation-of-motion (DEOM) theory and its evaluations on the Helmholtz free energy change due to the isotherm mixing of two isolated subsystems. One is a local impurity and another is a nonlocal…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
The proportionality between differential cross sections at vanishing linear momentum transfer and Gamow-Teller transition strength, expressed in terms of the \textit{unit cross section} ($\hat{\sigma}_{GT}$) was studied as a function of…
Excitation energies for wurtzite spherical ZnS and CdSe quantum dots in the range of 40-4000 atoms were calculated using empirical pseudopotentials and a real-space basis. The energies are compared to experiments and other pseudopotential…
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical…
Discrete (DTCs) and continuous time crystals (CTCs) are novel dynamical many-body states, that are characterized by robust self-sustained oscillations, emerging via spontaneous breaking of discrete or continuous time translation symmetry.…
We study inhomogeneous quantum quenches in the attractive regime of the sine-Gordon model. In our protocol, the system is prepared in an inhomogeneous initial state in finite volume by coupling the topological charge density operator to a…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…