相关论文: Basis set effects on the hyperpolarizability of CH…

A class of complete potential-density basis sets in cylindrical (R,phi,z) coordinates is presented. This class is suitable for stability studies of galactic disks in three dimensions and includes basis sets tailored for disks with vertical…

Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…

The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…

Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…

We calculate the detectability of the polarization of the cosmic microwave background (CMB) as a function of the sky coverage, angular resolution, and instrumental sensitivity for a hypothetical experiment. We consider the gradient…

Dense suspensions of small strongly interacting particles are complex systems, which are rarely understood on the microscopic level. We investigate properties of dense suspensions and sediments of small spherical Al_2O_3 particles in a…

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold…

The Hylleraas-B-splines basis set is introduced in this paper, which can be used to obtain the eigenvalues and eigenstates of helium-like system's Hamiltonian. Comparing with traditional B-splines basis, the rate of convergence of our…

A solid sphere is considered, with a uniformly distributed infinity of points. Two points being pseudorandomly chosen, the analytical probability density that their separation have a given value is computed, for three types of the…

We propose a new type of a chiral metamaterial based on an ensemble of artificial molecules formed by three identical quantum-dots in a triangular arrangement. A static magnetic field oriented perpendicular to the plane breaks mirror…

Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations.…

Grain-surface chemistry plays a crucial role in the formation of molecules of astrobiological interest, including H$_{2}$S and complex organic molecules (COMs). They are commonly observed in the gas phase toward star-forming regions, but…

We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…

Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…

Partially coherent electromagnetic sources with cylindrical symmetry and infinite extent radiating outwards are introduced. Their $3\times3$ cross-spectral density matrix is given through expansions of the field components in terms of basis…

Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…