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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 diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.
I propose the use of CP-odd invariants, which are independent of basis and valid for any choice of CP transformation, as a powerful approach to study CP in the presence of flavour symmetries. As examples of the approach I focus on Lagrangians invaria
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the loca
Magnetization dynamics in magnetic materials is modeled by the Landau-Lifshitz-Gilbert (LLG) equation. In the LLG equation, the length of magnetization is conserved and the system energy is dissipative. Implicit and semi-implicit schemes have been us
In this review we first discuss extension of Bohrs 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic approach
In this paper we propose an explicit two-level conservative scheme based on a TE/TM like splitting of the field components in time. Its dispersion properties are adjusted to accelerator problems. It is simpler and faster than the implicit version [1]