Related papers: Including arbitrary geometric correlations into on…
A variation of Landau's eigenvalue theorem describing the phase transition of the eigenvalues of a time-frequency limiting, self adjoint operator is presented. The total number of degrees of freedom of square-integrable, multi-dimensional,…
The conventional, time-dependent Schroedinger equation describes only unidirectional time evolution of the state of a physical system, i.e., forward or, less commonly, backward. This paper proposes a generalized quantum dynamics for the…
Natural orbital theory is a computationally useful approach to the few and many-body quantum problem. While natural orbitals are known and applied since many years in electronic structure applications, their potential for time-dependent…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We develop a new approach to electron transport in mesoscopic systems by using a particular single-particle basis. Although this basis generates redundant many-particle amplitudes, it greatly simplifies the treatment. By using our method…
By using a correlated projection operator, the time-convolutionless (TCL) method to derive a quantum master equation can be utilized to investigate the transport behavior of quantum systems as well. Here, we analyze a three-dimensional…
We study non--adiabatic transitions in scattering theory for the time dependent molecular Schroedinger equation in the Born--Oppenheimer limit. We assume the electron Hamiltonian has finitely many levels and consider the propagation of…
We study numerically the dynamics of a one-electron wave packet in a two-dimensional random lattice with long-range correlated diagonal disorder in the presence of a uniform electric field. The time-dependent Schr\"{o}dinger equation is…
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also includes the electronic spin-degrees of freedom as extended…
Marcus and Landauer-Buttiker approaches to charge transport through molecular junctions describe two contrasting mechanisms of electronic conduction. In previous work, we have shown how these charge transport theories can be unified in the…
We use recent results regarding the geometry of the U(3) bosonic algebraic model to motivate a hybrid algebraic-Schr\"odinger approach to the 2D Franck-Condon problem analogous to 1D approaches. This approach allows one to analyze bent to…
We obtain analytic solution of the time-independent Schrodinger equation in two dimensions for a charged particle moving in the field of an electric quadrupole. The solution is written as a series in terms of special functions that support…
Stroboscopic wavepacket basis sets [P. Bokes, F. Corsetti, R. W. Godby, Phys. Rev. Lett. 101, 046402 (2008)] are specifically tailored for a description of time-dependent processes in extended systems like non-periodic geometries of various…
This article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner-Weyl correspondence to map nuclear…
Open effective field theories provide a systematic framework for describing physical systems interacting with an environment whose microscopic details are unknown, unobservable, or uncalculable. A basic step in constructing any effective…
We investigate bound states of a non-relativistic scalar particle in a three-dimensional helically twisted (torsional) geometry, considering both the free case and the presence of external radial interactions. The dynamics is described by…
Schr\"odinger equation with given, {\it a priori} known current is formulated. A non-zero current density is maintained in the quantum system via a subsidiary condition imposed by vector, local Lagrange multiplier. Constrained minimization…
Schr\"odinger equations with nonlinearities concentrated in some regions of space are good models of various physical situations and have interesting mathematical properties. We show that in the semiclassical limit it is possible to…
Development of a new framework for derivation of order-by-order hydrodynamics from Boltzmann equation is necessary as the widely used Anderson-Witting formalism leads to violation of fundamental conservation laws when the relaxation-time…
The quantum version of the Boltzmann transport equation (Wigner-Boltzmann equation) is a quite useful tool to investigate the effects of energy dissipation in quantum systems. Numerical approaches uses to be employed in order to stablish a…