Related papers: Improving perturbation theory for open-shell molec…
We propose a closed-form (i.e. without expansion in the orbital eccentricities) scheme for computations in perturbation theory in the restricted three-body problem (R3BP) when the massless particle is in an orbit exterior to the one of the…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
In this work we develop a complete variational many-body theory for a system of $N$ trapped bosons interacting via a general two-body potential. In this theory both the many-body basis functions {\em and} the respective expansion…
We study the general structure of formal perturbative solutions to the Hamiltonian perturbations of spatially one-dimensional systems of hyperbolic PDEs. Under certain genericity assumptions it is proved that any bihamiltonian perturbation…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593-1604 (2019)]. The…
We investigate a general system of two coupled harmonic oscillators with cubic nonlinearity. Without damping, the system is Hamiltonian, with the origin as an elliptic equilibrium characterized by two distinct linear frequencies. To…
In the presence of an inhomogeneous oscillatory electric field, charged particles experience a net force, averaged over the oscillatory timescale, known as the ponderomotive force. We derive a one-dimensional Hamiltonian model which…
$\mathcal{PT}$-symmetry --- invariance with respect to combined space reflection $\mathcal{P}$ and time reversal $\mathcal{T}$ --- provides a weaker condition than (Dirac) Hermiticity for ensuring a real energy spectrum of a general…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Conjugated system have complex behaviors when increasing the number of monomers, which is one of the reasons that makes long oligomers hard to be characterized by numerical methods. An ex- ample of this are fused-azulene, a molecule that…
This paper derives master equations for an atomic two-level system for a large set of unitarily equivalent Hamiltonians without employing the rotating wave and certain Markovian approximations. Each Hamiltonian refers to physically…
We examine the spectral structure and many-body dynamics of two and three repulsively interacting bosons trapped in a one-dimensional double-well, for variable barrier height, inter-particle interaction strength, and initial conditions. By…
In this paper, we formulate an optimization-based control-by-interconnection approach to the stabilization problem of nonlinear port-Hamiltonian systems. Motivated by model predictive control, the feedback is defined as an initial part of a…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
We consider one-dimensional, locally finite interacting particle systems with two conservation laws. The models have a family of stationary measures with product structure and we assume the existence of a uniform bound on the inverse of the…
Spontaneous symmetry breaking of interacting fermion systems constitutes a major challenge for many-body theory due to the proliferation of new independent scattering channels once absent or degenerate in the symmetric phase. One example is…