Related papers: Why are diffuse atomic orbitals needed for accurat…
In this paper we present a simple and effective method, based on appropriate superpositions of Bessel-Gauss beams, which in the Fresnel regime is able to describe in analytic form the 3D evolution of important waves as Bessel beams, plane…
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…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
Atmospheric turbulence degrades the performance of free-space optical (FSO) communication and remote sensing systems by introducing phase and intensity distortions. While a majority of research focuses on mitigating these effects to ensure…
The projected oscillator orbitals (pOOs) are localized virtual orbitals constructed by multiplying localized occupied orbitals by harmonics. Following a recent paper by Mussard and \'Angy\'an (Theor Chem Acc 134:1, 2015), further…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
We establish a high-resolution, high-performance, and high-confidence compressible multiphysics system in a Cartesian grid with irregular boundary topologies to simulate intensive blast waves propagating in large-scale and extremely complex…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Derivation of effective zero-range one-dimensional (1D) interactions between atoms in tight waveguides is reviewed, as is the Fermi-Bose mapping method for determination of exact and strongly-correlated states of ultracold bosonic and…
Reachability analysis is a fundamental problem for safety verification and falsification of Cyber-Physical Systems (CPS) whose dynamics follow physical laws usually represented as differential equations. In the last two decades, numerous…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calculations towards the complete basis set limit. However,…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
This paper is related to our previous works [1][2] on the error estimate of the averaging technique, for systems with one fast angular variable. In the cited references, a general method (of mixed analytical and numerical type) has been…
Diffusing-wave spectroscopy is a powerful technique which consists in measuring the temporal correlation function of the intensity of light multiply scattered by a medium. In this paper, we apply this technique to cold atoms under purely…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…