Related papers: Computational error estimates for Born-Oppenheimer…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…
Bound states of hyperbolic potential is investigated by means of a generalized pseudospectral method. Significantly improved eigenvalues, eigenfunctions are obtained efficiently for arbitrary $n, \ell$ quantum states by solving the relevant…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological…
Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits. However, simulating their optoelectronic…
We study the large fluctuations of emitted radiations in the system of $N$ non-interacting two-level atoms. Two methods are used to calculate the probability of the large fluctuations and the time dependence of the excitation and emission.…
We explain why the conventional argument for deriving the time-dependent Born-Oppenheimer approximation is incomplete and review recent mathematical results, which clarify the situation and at the same time provide a systematic scheme for…
An essentially-exact approach to compute the wavefunction in the time-dependent many-boson Schr\"odinger equation is derived and employed to study accurately the process of splitting a trapped condensate when ramping-up a barrier such that…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
It is emphasized that the bunching parameter $\beta=P_B/P_D$ , i.e. the ratio between the probability to measure two bosons and two distinguishable particles at the same state, is a constant of motion and depends only on the overlap between…
This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental…
We present a dynamical simulation scheme to model the highly correlated excited state dynamics of linear polyenes. We apply it to investigate the internal conversion processes of carotenoids following their photoexcitation. We use the…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
A phenomenological optical potential is generalized to include the Coulomb and nuclear interactions caused by the dynamical deformation of its surface. In the high-energy approach analytical expressions for elastic and inelastic scattering…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
Inspired by Einstein-Podolsky-Rosen-Bohm experiments with photons, we construct an event-based simulation model in which every essential element in the ideal experiment has a counterpart. The model satisfies Einstein's criteria of local…
A benchmark study is performed for the excited state of $^4$He. When the Coulomb interaction is switched off, the $^4$He nucleus exhibits a bound excited state in the vicinity of $p-{}^3$H threshold. As the Coulomb interaction is gradually…
The measurement problem of quantum mechanics concerns the question under which circumstances coherent wave evolution becomes disrupted to produce eigenstates of observables, instead of evolving superpositions of eigenstates. The problem…
We describe a numerical method that simulates the interaction of the helium atom with sequences of femtosecond and attosecond light pulses. The method, which is based on the close-coupling expansion of the electronic configuration space in…