Related papers: Additive atomic approximation for relativistic eff…
Analogue Hamiltonian simulation is a promising near-term application of quantum computing and has recently been put on a theoretical footing. In Hamiltonian simulation, a physical Hamiltonian is engineered to have identical physics to…
A generalized version of the rotating-wave approximation for the single-mode spin-boson Hamiltonian is presented. It is shown that performing a simple change of basis prior to eliminating the off-resonant terms results in a significantly…
We obtain the bi-Hamiltonian structure for some of the two-component short pulse equations proposed in the literature to generalize the original short pulse equation when polarized pulses propagate in anisotropic media.
The (group and spin space) matrix Hamiltonian describing the dynamics of a nonrelativistic spin 1/2 particle moving in a static, but spatially dependent, non-Abelian magnetic field in two spatial dimensions is shown to take the form of an…
Emerging possibilities for creating and studying novel plasma regimes, e.g. relativistic plasmas and dense systems, in a controlled laboratory environment also requires new modeling tools for such systems. This brings motivation for…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…
We consider Arnoldi like processes to obtain symplectic subspaces for Hamiltonian systems. Large systems are locally approximated by ones living in low dimensional subspaces; we especially consider Krylov subspaces and some extensions. This…
The relativistic 2-body problem, much like the non-relativistic one, is reduced to describing the motion of an effective particle in an external field. The concept of a relativistic reduced mass and effective particle energy introduced some…
In order to interpret precise measurements of molecular properties the finite nuclear mass corrections to the Born-Oppenheimer approximation have to be accounted for. It is shown that they can be obtained systematically in the perturbative…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
The paper studies the structure of high-order adiabatic approximation of a wave function for slowly changing Hamiltonians. A constructive technique for explicit separation of fast and slow components of the wave function is developed. The…
A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex…
A Hamiltonian formulation for the classical problem of electromagnetic interaction of two charged relativistic particles is found.
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. It is often multi-scale and requires accurate long-term numerical simulations using…
The paper proposes an approximate expression for calculating very complex one-dimensional integrals depending on the parameter $a$. These integrals often occur in computational problems theory of magnetic solitons. The resulting analytical…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…