Related papers: Non-adiabatic derivative coupling elements for the…
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in…
Non-Abelian holonomy in dynamical systems may arise in adiabatic transport of energetically degenerate sets of states. We examine such a holonomy structure for mixtures of energetically degenerate quantal states. We demonstrate that this…
Based on primitive model computer simulations with explicit microions, we calculate the effective interactions in a binary mixture of charged colloids with species $A$ and $B$ for different size and charge ratios. An optimal pairwise…
We present a novel nonadiabatic perturbation theory (NAPT) for correlated systems of electrons and nuclei beyond the Born-Oppenheimer (BO) approximation. The essence of the method is to exploit the smallness of the electronic-to-nuclear…
The decoherence of a two-state system coupled with a sub-Ohmic bath is investigated theoretically by means of the perturbation approach based on a unitary transformation. It is shown that the decoherence depends strongly and sensitively on…
Excited states of the of the double-stranded DNA model (A)$_{12}\cdot$(T)_{12} were calculated in the framework of the exciton theory. The off-diagonal elements of the exciton matrix were calculated using the transition densities and ideal…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
The chirped-pulse interaction in the adiabatic coupling regime induces cyclic permutations of the energy states of a three-level system in the $V$-type configuration, which process is known as the three-level chirped rapid adiabatic…
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…
In a time-orbiting-potential magnetic trap the neutral atoms are confined by means of an inhomogeneous magnetic field superimposed to an uniform rotating one. We perform an analytic study of the atomic motion by taking into account the…
We present a theoretical study of recent laser-alignment and mixed-field-orientation experiments of asymmetric top molecules. In these experiments, pendular states were created using linearly polarized strong ac electric fields from pulsed…
Adiabatic transformation can be approximated as alternating unitary operators of a Hamiltonian and its parameter derivative as proposed in a gate-based approach to counterdiabatic driving (van Vreumingen, arXiv:2406.08064). In this paper,…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
In semiconductor spin qubits which typically interact through short-range exchange coupling, shuttling of spin is a practical way to generate quantum operations between distant qubits. Although the exchange is often tunable through voltages…
We present an analysis of the role of the running coupling constant at the intersection of perturbative and nonperturbative QCD. Although the approaches that have been considered so far in these two regimes appear to be complementary to…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
The alpha+6He low-energy reactions and the structural changes of 10Be in the microscopic alpha+alpha+N+N model are studied by the generalized two-center cluster model with the Kohn-Hulthen-Kato variation method. It is found that, in the…
We investigate the spinless Anderson-Holstein model routinely employed to describe the basic physics of phonon-assisted tunneling in molecular devices. Our focus is on small to intermediate electron-phonon coupling; we complement a recent…
We present the theory for the evaluation of non-adiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) framework implemented within the singles and…