Related papers: Multireference Perturbation Theories Based on the …
We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and…
A new general approach is introduced for definining an optimum zero-order Hamiltonian for Rayleigh-Schr\"odinger perturbation theory. Instead of taking the operator directly from a model problem, it is constructed to be a best fit to the…
Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal…
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…
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
In a first part we propose an introduction to multisymplectic formalisms, which are generalisations of Hamilton's formulation of Mechanics to the calculus of variations with several variables: we give some physical motivations, related to…
We study the response to an external perturbation of the energy levels of a disordered metallic particle, by means of the Brownian-motion model introduced by Dyson in the theory of random matrices, and reproduce the results of a recent…
We have developed a variational perturbation theory based on the Liouville-Neumann equation, which enables one to systematically compute the perturbative correction terms to the variationally determined wave functions of the time-dependent…
The variational formulation for Lie-transform Hamiltonian perturbation theory is presented in terms of an action functional defined on a two-dimensional parameter space. A fundamental equation in Hamiltonian perturbation theory is shown to…
We propose an adiabatic-elimination formalism in the dispersive regime based on a transition-centric perturbation theory. The perturbative expansion is recast into a diagrammatic framework, while adiabatic elimination is implemented through…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
This work continues the study of the thermal Hamiltonian, initially proposed by J. M. Luttinger in 1964 as a model for the conduction of thermal currents in solids. The previous work [DL] contains a complete study of the "free" model in one…
The bi-Hamiltonian structure is established for the perturbation equations of KdV hierarchy and thus the perturbation equations themselves provide also examples among typical soliton equations. Besides, a more general bi-Hamiltonian…
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
Duality is considered for the perturbation theory by deriving, given a series solution in a small parameter, its dual series with the development parameter being the inverse of the other. A dual symmetry in perturbation theory is…
We develop an alternative approach to time independent perturbation theory in non-relativistic quantum mechanics. The method developed has the advantage to provide in one operation the correction to the energy and to the wave function,…
Perturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light and matter are strongly coupled is…