相关论文: Duo: a general program for calculating spectra of …
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
A theoretical scheme for the analysis of experimental data on IR spectroscopy for a quantum particle in a double well potential (DWP) is suggested. The analysis is based on the trigonometric DWP for which the exact analytic solution of the…
We derive the spectral curves for $q$-part double Hurwitz numbers, $r$-spin simple Hurwitz numbers, and arbitrary combinations of these cases, from the analysis of the unstable (0,1)-geometry. We quantize this family of spectral curves and…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
We consider the Schroedinger operator on graphs and study the spectral statistics of a unitary operator which represents the quantum evolution, or a quantum map on the graph. This operator is the quantum analogue of the classical evolution…
We show how to divide a coupled multi-spin system into a small subset of ``active'' spins that evolve under chemical shift or scalar coupling operators, and a larger subset of ``spectator'' spins which are returned to their initial states,…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
A general algorithm for computing the quadrupole-hyperfine effects in the rovibrational spectra of polyatomic molecules is presented for the case of ammonia (NH$_3$). The method extends the general variational approach TROVE by adding the…
The Double Operator Integral (DOI) framework provides a powerful tool for analyzing perturbations and interactions between self-adjoint operators in functional analysis and spectral theory. However, most existing DOI formulations rely on…
A theoretical spin-based scheme for performing a variety of quantum computations is presented. It makes use of an array of multiple identical computer vectors of phosphorus-doped silicon where the nuclei serve as logical qubits and the…
In this article, we present a simulation study of the linear and nonlinear spectroscopy of dense atomic vapors. Motivated by recent experiments, we focus on double quantum spectroscopy which directly probes dipole-dipole interactions. By…
Differentiable programming allows for derivatives of functions implemented via computer code to be calculated automatically. These derivatives are calculated using automatic differentiation (AD). This thesis explores two applications of…
The two matrix model is considered, with measure given by the exponential of a sum of polynomials in two different variables. It is shown how to derive a sequence of pairs of ``dual'' finite size systems of ODEs for the corresponding…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Molecular Docking (MD) is an important step of the drug discovery process which aims at calculating the preferred position and shape of one molecule to a second when they are bound to each other. During such analysis, 3D representations of…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
A general analytical expression for the double differential cross section of inclusive deuteron stripping reaction on nuclei at intermediate energies of incident particles was obtained in the diffraction approximation. Nucleon-nucleus…
WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled…
A method for storing quantum information is presented for $3$-level atomic systems interacting dipolarly with a single radiation field. The method involves performing simple local SU(2) rotations on the Hamiltonian. Under equal detuning,…
Numerical solutions of partial differential equations enable a broad range of scientific research. The Dedalus Project is a flexible, open-source, parallelized computational framework for solving general partial differential equations using…