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Adaptive Variational Quantum Dynamics (AVQD) algorithms offer a promising approach to providing quantum-enabled solutions for systems treated within the purview of open quantum dynamical evolution. In this study, we employ the unrestricted…
This work explores the effect of N2 addition on CO2 dissociation and on the vibrational kinetics of CO2 and CO under various non-equilibrium plasma conditions. A self-consistent kinetic model, previously validated for pure CO2 and CO2-O2…
We study the entanglement dynamics of the two two-level atoms coupling with a single-mode polarized cavity field after incorporating the atomic centers of mass classical harmonic vibrations with micro amplitudes and low frequencies. We…
We present a methodology for simulating multi-dimensional electronic spectra of molecular aggregates with coupling of electronic excitation to a structured environment using the stochastic non-Markovian quantum state diffusion (NMQSD)…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
Bonding and anti-bonding states of artificial molecules have been realized in experiments by directly coupling two quantum dots. Without a direct coupling between two nearby quantum dots, here we show that a continuous crossover, from…
Intermolecular dynamics of highly excited DCO (X^2A') is studied from a classical-quantum perspective using the effective spectroscopic Hamiltonian proposed recently by Trollch and Temps (Z. Phy. Chem. 215, 207 (2001)). This work focuses on…
We propose a model based on density functional theory (DFT) and quantum electrodynamics (QED) to study the dynamical characteristics of graphene quantum dots (GQDs). We assume the GQD edges are saturated with hydrogen atoms, effectively…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The spin network quantum simulator relies on the su(2) representation ring (or its q-deformed counterpart at q= root of unity) and its basic features naturally include (multipartite) entanglement and braiding. In particular, q-deformed spin…
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
The coherent interaction of a large collection of molecules with a common photonic mode results in strong light-matter coupling, a feature that proved highly beneficial for chemistry and termed the research topics polaritonic and QED…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…