Related papers: Simplification of the Fermi-L\"owdin Self-Interact…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
Low Earth orbit (LEO) satellites are capable of gathering abundant Earth observation data (EOD) to enable different Internet of Things (IoT) applications. However, to accomplish an effective EOD processing mechanism, it is imperative to…
Quantum statistics and symmetrization dictate that identical fermions do not interact via s-wave collisions. However, in the presence of spin-orbit coupling (SOC), fermions prepared in identical internal states with distinct momenta become…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
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…
According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open source C++ library for the iterative solution of coupled…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
We apply the methodology of our recent paper 'The Dynamics of the Hubbard Model through Stochastic Calculus and Girsanov Transformation' [1] to thermodynamic correlation functions in the Fermi-Hubbard model. They can be obtained from a…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
In this paper, we solve a set of hierarchy equations for the reduced statistical density operator in a grand canonical ensemble for an identical many-body fermion system without or with two-body interaction. We take the single-particle…
The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these…
In high head Francis turbines and pump-turbines in particular, Rotor Stator Interaction (RSI) is an unavoidable source of excitation that needs to be predicted accurately. Precise knowledge of turbine dynamic characteristics, notably the…
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and can manifest as a slowly converging quadrature error when…
Non-intrusive model reduction is a promising solution to system dynamics prediction, especially in cases where data are collected from experimental campaigns or proprietary software simulations. In this work, we present a method for…
We demonstrate the experimental realization of impulsive alignment of carbonyl sulfide (OCS) molecules at the Low Density Matter Beamline (LDM) at the free-electron laser FERMI. OCS molecules in a molecular beam were impulsively aligned…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…