Related papers: Analytical derivative coupling for multistate CASP…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We calculate analytically the probabilities for intuitive and counterintuitive transitions in a three-state system, in which two parallel energies are crossed by a third, tilted energy. The state with the tilted energy is coupled to the…
Microscopic models based on multilevel atoms are central to optimizing non-linear optical responses and the coherent control of light. These models are traditionally based on single-atom effects that are parametrically extrapolated to…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
We present a detailed microscopic derivation for a non-Markovian master equation for a driven two-state system interacting with a general structured reservoir. The master equation is derived using the time-convolutionless projection…
Photodissociation is one of the main destruction pathways for dicarbon (C$_{2}$) in astronomical environments such as diffuse interstellar clouds, yet the accuracy of modern astrochemical models is limited by a lack of accurate…
Excitonic semiconductors such as transition metal dichalcogenides (TMDCs) are attractive for next-generation photovoltaics (PVs) with low cost, light weight, and low material consumption. In WS2 and other TMDCs, the simultaneous large…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events, but also to provide reference values for vertical transition energies, hence allowing…
Many biochemical systems appearing in applications have a multiscale structure so that they converge to piecewise deterministic Markov processes in a thermodynamic limit. The statistics of the piecewise deterministic process can be obtained…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…
The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM)…
We present a method for calculation of the second-order exchange-dispersion energy in the framework of the symmetry-adapted perturbation theory (SAPT) for weakly interacting monomers described with multiconfigurational wave functions. The…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We introduce an auxiliary-particle field theory to treat the non-Markovian dynamics of driven-dissipative quantum systems of the Jaynes-Cummings type. It assigns an individual quantum field to each reservoir state and provides an analytic,…
By evaluating all the contributions of the intermediate states of the multiple scattering theory diagrams, we compute the integrated stripping cross sections of collisions among light nuclei. The resulting expressions have the simple form…
We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order M{\o}ller-Plesset perturbation theory (MP2) and…