Related papers: Why are diffuse atomic orbitals needed for accurat…
An ab initio downfolding method is formulated to construct low-dimensional models for correlated electrons. In addition to the band downfolding by constrained random phase approximation formulated for 3D models, screening away from the…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…
Accurate treatment of amide resonance is important in electronic structure calculation of protein, for Resonance-Assisted Hydrogen Bonding in the hydrogen bonded chains of backbone amides of protein secondary structures such as beta sheets…
Long-term fluid dynamics forecasting is a critically important problem in science and engineering. While neural operators have emerged as a promising paradigm for modeling systems governed by partial differential equations (PDEs), they…
A fast explicit operator splitting (FEOS) method for the molecular beam epitaxy model has been presented in [Cheng, et al., Fast and stable explicit operator splitting methods for phase-field models, J. Comput. Phys., submitted]. The…
Bridging the gap between diffuse x-ray or neutron scattering measurements and predicted structures derived from atom-atom pair potentials in disordered materials, has been a longstanding challenge in condensed matter physics. This…
Ab initio calculations of nuclei face the challenge of simultaneously describing strong short-range internucleon correlations and the long-range properties of weakly-bound halo nucleons. Natural orbitals, which diagonalize the one-body…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange-hole for approximating the pair density…
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely,…
Fluorescence Correlation Spectroscopy (FCS) yields measurement parameters (number of molecules, diffusion time) that characterize the concentration and kinetics of fluorescent molecules within a supposedly known observation volume. Absolute…
We rigorously construct a variety of orbits for certain delay differential equations, including the electrodynamic equations formulated by Wheeler and Feynman in 1949. These equations involve delays and advances that depend on the…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…
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-…
With a large number of deep space (DS) missions anticipated by the end of this decade, reliable and high-capacity DS communications are needed more than ever. Nevertheless, existing technologies are far from meeting such a goal. Improving…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
Characterizing the orbital angular momentum (OAM) of a vortex beam is critically important for OAM-encoded data transfer. However, in typical OAM-based applications where vortex beams transmit through diffusers, the accompanying scattering…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…