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A new variational technique is developed to investigate the polaronic features of the Holstein Molecular Crystal Model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown…
Stability analysis of switched systems, characterized by multiple operational modes and switching signals, is challenging due to their nonlinear dynamics. While frameworks such as multiple Lyapunov functions (MLF) provide a foundation for…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
We apply the Merrifield variational method to the Holstein molecular crystal model in D dimensions to compute non-adiabatic polaron band energies and Franck-Condon factors at general crystal momenta. We analyze these observable properties…
We propose a method for measuring entangled vibronic quantum states of a trapped atom. It is based on the nonlinear dynamics of the system that appears by resonantly driving a weak electronic transition. The proposed technique allows the…
We consider the antiferromagnetic Heisenberg and the repulsive Hubbard model on two $N$-site one-dimensional lattices, which support dispersionless one-particle states corresponding to localized states on triangular trapping cells. We…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
We present a study of the physical properties of the vibrational excitation in $\alpha$--helicoidal macromolecular chains, caused by the interaction with acoustical and optical phonon modes. The influence of the temperature and the basic…
The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…
We performed quantum Monte Carlo study of the exciton-polaron model which features the self-trapping phenomenon when the coupling strength and/or particle momentum is varied. For the first time accurate data for energy, effective mass, the…
We present a selective vibronic interaction for manipulating motional states in two trapped ions, acting resonantly on a previously chosen vibronic subspace and dispersively on all others. This is done respecting technical limitations on…
The light-front dynamics (LFD) of the scalar field model theory is analyzed to solve the two-body bound-state problem. The light-front two-body bound-state equation is extended to the full LFD kernel including the ladder, cross-ladder,…
Unitary transformations can allow one to study open quantum systems in situations for which standard, weak-coupling type approximations are not valid. We develop here an extension of the variational (polaron) transformation approach to open…
We describe a new variational lower-bound on the minimum energy configuration of a planar binary Markov Random Field (MRF). Our method is based on adding auxiliary nodes to every face of a planar embedding of the graph in order to capture…
The two-site single-polaron problem is studied within the perturbative expansions using different standard phonon basis obtained through the Lang Firsov (LF), modified LF (MLF) and modified LF transformation with squeezed phonon states…
We analyze a single-level quantum system placed between metallic leads and strongly coupled to a localized vibrational mode, which models a singlemolecule junction or an STM setup. We consider a polaron model describing the interaction…
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using…
Single-molecule force spectroscopy has proven to be a powerful tool for studying the kinetic behavior of biomolecules. Through application of an external force, conformational states with small or transient populations can be stabilized,…
The bound states of two identical dipoles in a harmonic waveguide are investigated. In the regime of weak dipole-dipole interactions, the local frame transformation (LFT) method is applied to determine the spectrum of dipolar…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…