Related papers: A Mean Field Platform for Excited State Quantum Ch…
Three variants of mean field methods for atomic and nuclear reactions are compared with respect to both conception and applicability: The time--dependent Hartree--Fock method solves the equation of motion for a Hermitian density operator as…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Improvements are performed on a recently proposed statistical theory of the mean field of a many-fermion system. The dependence of the predictions of the theory upon its two basic ingredients, namely the Hartree-Fock energy and the average…
We present a systematic and reliable methodology, termed hierarchical mean-field theory (HMFT), to study and predict the behavior of strongly coupled many-particle systems. HMFT is a simple approximation, based upon group theoretical…
In this paper we study the dynamics of fermionic mixed states in the mean-field regime. We consider initial states which are close to quasi-free states and prove that, under suitable assumptions on the inital data and on the many-body…
A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system…
Mean field theory has an unexpected group theoretic mathematical foundation. Instead of representation theory which applies to most group theoretic quantum models, Hartree-Fock and Hartree-Fock-Bogoliubov have been formulated in terms of…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles…
I review results concerning the derivation of effective equations for the dynamics of interacting Fermi gases in a high-density regime of mean-field type. Three levels of effective theories, increasing in precision, can be distinguished:…
Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth order Hamiltonian, the cost of a recently-introduced perturbative correction to excited state mean field theory can be reduced…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
Mean-field approaches where a complex fermionic many-body problem is replaced by an ensemble of independent particles in a self-consistent mean-field can describe many static and dynamical aspects. It generally provides a rather good…
Delta-self-consistent field theory (delta-SCF) is a conceptually simple and computationally inexpensive method for finding excited states. Using the maximum overlap method to guide optimization of the excited state, delta-SCF has been shown…
Bi-local mean field theory is applied to one dimensional quantum liquid with long range $1/r^2$ interaction, which has exact ground state wave function. We obtain a mean field solution and an effective action which expresses a long range…
We present a discussion of recent progress in excited-state-specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state…
This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental…