Related papers: Simplification of the Fermi-L\"owdin Self-Interact…
We compute the structure of a self-gravitating torus with polytropic equation-of-state (EOS) rotating in an imposed centrifugal potential. The Poisson-solver is based on isotropic multigrid with optimal covering factor (fluid…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
Engineered spin-orbit coupling (SOC) in cold atom systems can aid in the study of novel synthetic materials and complex condensed matter phenomena. Despite great advances, alkali atom SOC systems are hindered by heating from spontaneous…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
This article presents a Galerkin projection-based reduced-order modelling (ROM) approach for segregated fluid-structure interaction (FSI) problems, formulated within an Arbitrary Lagrangian Eulerian (ALE) framework at low Reynolds numbers…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density functionals is plagued by a self-interaction error which…
The learned image compression (LIC) methods have already surpassed traditional techniques in compressing natural scene (NS) images. However, directly applying these methods to screen content (SC) images, which possess distinct…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
We revisit the problem of learning fermionic linear optics (FLO), also known as fermionic Gaussian unitaries. Given black-box query access to an unknown FLO, previous proposals required $\widetilde{\mathcal{O}}(n^5 / \varepsilon^2)$…
We present a theory of two-component atomic Fermi superfluid with tunable pairing interaction in a thin spherical shell subject to spin-orbit coupling (SOC). By incorporating SOC into the Fermi superfluid in the BCS-Bose Einstein…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
A common problem in cosmology is to integrate the product of two or more spherical Bessel functions (sBFs) with different configuration-space arguments against the power spectrum or its square, weighted by powers of wavenumber. Naively…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…