Related papers: A Direct Diabatic States Construction Method with …
We present a framework for the calculation of diabatic states using the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. Due to restrictions present in the current formulation of the…
We propose a method to adiabatically control an atomic ensemble using a decoherence-free subspace (DFS) within a dissipative cavity. We can engineer a specific eigenstate of the system's Lindblad jump operators by injecting a field into the…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
A diabatization method is developed for the approximated description of the photoinduced charge separation/transfer processes in the van der Waals (vdW) heterostructure complex, which is based on the wavefunction projection approach using a…
We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…
Quantum state transformations that are robust to experimental imperfections are important for applications in quantum information science and quantum sensing. Counterdiabatic (CD) approaches, which use knowledge of the underlying system…
Considering the unique energy level structure of the one-axis twisting Hamiltonian in combination with standard rotations, we propose the implementation of a rapid adiabatic passage scheme on the Dicke state basis. The method permits to…
Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…
Using the diabatic formalism, which generalizes the adiabatic approximation in the Born-Oppenheimer formalism, we apply well-known Hamiltonian methods to calculate the effect of open di-meson thresholds that lie well below the mass of…
The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used…
Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states. To address this, we introduce a fully automated…
A method is presented to transfer a system of two-level atoms from a spin coherent state to a maximally spin squeezed Dicke state, relevant for quantum metrology and quantum information processing. The initial state is the ground state of…
We propose a novel, physically-constrained and differentiable approach for the generation of D-dimensional qudit states via spontaneous parametric down-conversion (SPDC) in quantum optics. We circumvent any limitations imposed by the…
We develop a scheme for deterministic generation of an entangled state between two atoms on different Rydberg states via a chirped adiabatic passage, which directly connects the initial ground and target entangled states and also does not…
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…
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…
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
We investigate the dynamical formation of crystalline states with systems of polar molecules or Rydberg atoms loaded into a deep optical lattice. External fields in these systems can be used to couple the atoms or molecules between two…
We apply the diabatic framework, a QCD-based formalism for the unified study of quarkoniumlike systems in terms of heavy quark-antiquark and open-flavor meson-meson components, to the description of coupled-channel meson-meson scattering.…