Related papers: Why are diffuse atomic orbitals needed for accurat…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
The momentum distributions, natural orbits, spectroscopic factors and quasi-hole wave functions of the C12, O16, Ca40, Ca48, and Pb208 doubly closed shell nuclei, have been calculated in the framework of the Correlated Basis Function…
Fluorescence Correlation Spectroscopy (FCS) is widely used to detect and quantify diffusion processes at the molecular level. The molecules of which diffusion is studied are marked with fluorescent dyes. It is commonly maintained that this…
We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extend the natural orbitals describe both bound as well as ionized excited states and show that depending on the…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typically used to force the NAO radial basis functions…
Acoustic propagation models are widely used in numerous oceanic and other underwater applications. Most conventional models are approximate solutions of the acoustic wave equation, and require accurate environmental knowledge to be…
The reduced basis method is used to construct a "universal" basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to our earlier work using the…
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…
We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
We present a novel approach that redefines the traditional interpretation of explicit and implicit discretization methods for solving a general class of advection-diffusion equations (ADEs) featuring nonlinear advection, diffusion…
Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
Communication using orbital angular momentum (OAM) modes has recently received a considerable interest in free space optical (FSO) communications. Propagating OAM modes through free space may be subject to atmospheric turbulence (AT)…
Quantum key distribution (QKD) allows secure key exchange based on the principles of quantum mechanics, with higher-dimensional photonic states offering enhanced channel capacity and resilience to noise. Free-space QKD is crucial for global…
The orbital angular momentum (OAM) of photons is a promising degree of freedom for high-dimensional quantum key distribution (QKD). However, effectively mitigating the adverse effects of atmospheric turbulence is a persistent challenge in…
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…