相关论文: A new development status of single-center two-elec…

In this communication, the convergence of the 1/t and Wang - Landau algorithms in the calculation of multidimensional numerical integrals is analyzed. Both simulation methods are applied to a wide variety of integrals without restrictions…

A new family of methods involving complex coefficients for the numerical integration of differential equations is presented and analyzed. They are constructed as linear combinations of symmetric-conjugate compositions obtained from a basic…

The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…

This paper introduces the theory and hardware implementation of two new algorithms for computing a single component of the discrete Fourier transform. In terms of multiplicative complexity, both algorithms are more efficient, in general,…

The application of the Lorentz integral transform (LIT) method to photon scattering off nuclei is presented in general. As an example, elastic photon scattering off the deuteron in the unretarded dipole approximation is considered using the…

In this paper we consider the evaluation of the Araki-Sucher correction for arbitrary many-electron atomic and molecular systems. This contribution appears in the leading order quantum electrodynamics corrections to the energy of a bound…

Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…

A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed IP/EA-UCC3 and IP/EA-qUCCSD, are…

An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…

We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…

A new cluster algorithm based on invasion percolation is described. The algorithm samples the critical point of a spin system without a priori knowledge of the critical temperature and provides an efficient way to determine the critical…

We propose a new method to solve the eigen-value problem with a two-center single-particle potential. This method combines the usual matrix diagonalization with the method of separable representation of a two-center potential, that is, an…

Single-atom catalysts (SACs) maximize atom efficiency and exhibit unique electronic structures, yet realizing precise and scalable atomic dispersion remains a key challenge. Here, we report a non-equilibrium strategy for the scalable…

Accurate energy channel calibration in scintillation detectors is essential for reliable radiation detection across nuclear physics, medical imaging, and environmental monitoring. Organic scintillators like BC408 and EJ309 lack full-energy…

The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…

We use time-resolved charge detection techniques to investigate single-electron tunneling in semiconductor quantum dots. The ability to detect individual charges in real-time makes it possible to count electrons one-by-one as they pass…

Spin resonance of single spin centers bears great potential for chemical structure analysis, quantum sensing and quantum coherent manipulation. Essential for these experiments is the presence of a two-level spin system whose energy…

A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…