Related papers: A Third-Order Relativistic Algebraic Diagrammatic …
The construction of superintegrable systems based on Lie algebras and their universal enveloping algebras has been widely studied over the past decades. However, most constructions rely on explicit differential operator realisations and…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
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 present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial local approximation that is based on a…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
We present a novel covariant bilinear formalism for the Two Higgs Doublet Model (2HDM) which utilises the Dirac algebra associated with the SL(2,C) group that acts on the scalar doublet field space. This Dirac-algebra approach enables us to…
We consider a general discretization strategy for Hamiltonian field theories generated by Lie-Poisson brackets which we call dual PIC (DPIC). This method involves prescribing two different discrete representations of the dynamical variable…
We introduce the notion of polynomial-depth duality transformations, which relates two sets of operator algebras through a conjugation by a poly-depth quantum circuit, and make use of this to construct efficient Gibbs samplers for a variety…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
The non-resonant two-photon ionization of hydrogen-like ions is studied in second-order perturbation theory, based on the Dirac equation. To carry out the summation over the complete Coulomb spectrum, a Green function approach has been…
We propose an unified algebraic approach for static condensation and hybridization, two popular techniques in finite element discretizations. The algebraic approach is supported by the construction of scalable solvers for problems involving…
We present a comprehensive theoretical study of the ionization potentials of the MF (M = Sc, Y, La, Ac) molecules using the state-of-the-art relativistic coupled cluster approach with single, double, and perturbative triple excitations…
This paper presents an efficient optimization technique for super-resolution two-dimensional (2D) direction of arrival (DOA) estimation by introducing a new formulation of atomic norm minimization (ANM). ANM allows gridless angle estimation…
Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability.…
The computation of magnetizability tensors using gauge-including atomic orbitals is discussed in the context of Cholesky decomposition for the two-electron repulsion integrals with a focus on the involved doubly differentiated integrals.…
A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost…