Related papers: Simplification of the Fermi-L\"owdin Self-Interact…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
Coherent diffraction imaging (CDI) is high-resolution lensless microscopy that has been applied to image a wide range of specimens using synchrotron radiation, X-ray free electron lasers, high harmonic generation, soft X-ray laser and…
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…
The so-called fast inertial relaxation engine is a first-order method for unconstrained smooth optimization problems. It updates the search direction by a linear combination of the past search direction, the current gradient and the…
We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…
Demanding a consistent quantum field theory description of spin 1/2 particles near a circular Fermi surface in 2d leads to a unique fermionic theory with relevant quartic interactions which has an emergent Lorentz symmetry and automatically…
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
We extend the simplex-in-cell (SIC) technique recently introduced in the context of collisionless dark matter fluids (Abel et al. 2012; Hahn et al. 2012) to the case of collisionless plasmas. The six-dimensional phase space distribution…
The Physalis method is suitable for the simulation of flows with suspended spherical particles. It differs from standard immersed boundary methods due to the use of a local spectral representation of the solution in the neighborhood of each…
We present a novel data- and first-principles-driven method for inferring the shape of a solid obstacle and its flow field in three-dimensional steady-state supersonic flows. The method combines the Optimizing a Discrete Loss (ODIL)…
We compare different versions of a bosonic description for systems of interacting fermions, with particular emphasis on the free energy functional. The bosonic effective action makes the issue of symmetries particularly transparent and we…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
A fluid reconfigurable intelligent surface (fRIS)-aided integrated sensing and communication (ISAC) system is proposed to enhance multi-target sensing and multi-user communication. Unlike the conventional RIS, the fRIS employs movable…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
It is possible to associate a highly constrained subset of relative 6 DoF poses between two 3D shapes, as long as the local surface orientation, the normal vector, is available at every surface point. Local shape features can be used to…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…