Related papers: Excited State Mean-Field Theory without Automatic …
The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant, TDDFT with resolution of the identity and a minimal…
The accurate description of doubly-excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the…
Effective field theory is a powerful organizing principle that allows to describe physics below a certain scale model-independently. Above that energy scale, identified with the cutoff, the EFT description breaks down and new physics is…
We discuss the generalized eigenvalue problem for computing energies and matrix elements in lattice gauge theory, including effective theories such as HQET. It is analyzed how the extracted effective energies and matrix elements converge…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
We present a multi-reference generalization of the algebraic diagrammatic construction theory (ADC) [J. Schirmer, Phys. Rev. A 26, 2395 (1982)] for excited electronic states. The resulting multi-reference ADC approach (MR-ADC) can be…
The usual Langevin approach to describe systems driven by noise fails to describe the long time behavior of systems with multiple attractors. The solution of the associated linear Fokker-Planck equation is always unique, even though it…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
The excess entanglement resulting from exciting a finite number of quasiparticles above the ground state of a free integrable quantum field theory has been investigated quite extensively in the literature. It has been found that it takes a…
Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in this paper the ensuing static linear response theory, thus…
The effective field theory (EFT) for triaxially deformed even-even nuclei is generalized to include the vibrational degrees of freedom. The pertinent Hamiltonian is constructed up to next-to-leading order. The leading order part describes…
N\'eel ordered antiferromagnets exhibit two-mode squeezing such that their ground state is a nonclassical superposition of magnon Fock states. Here we theoretically demonstrate that antiferromagnets can couple to spin qubits via direct…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We develop a theory that accurately evaluates quantum phases with any large-scale emergent structures including incommensurate density waves or topological textures without {\it a priori} knowing their periodicity. We spatially deform a…
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore a Kramers unrestricted Coupled…
We build an effective field theory of multi-field inflationary fluctuations based on the adiabatic perturbation and on any number of matter fluctuations in the non-adiabatic sector, without imposing extra symmetries on the latter. Focusing…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
We introduce an effective field theory to study \emph{indirect} mixing of two fields induced by their couplings to a common decay channel in a medium. The extension of the method of Lee, Oehme and Yang, the cornerstone of analysis of CP…