Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

An electrostatically embedded generalized molecular fractionation with conjugate caps (EE-
GMFCC) method is developed for efficient linear-scaling quantum mechanical (QM) …

The ability to perform ab initio electronic structure calculations that scale linearly with the
system size is one of the central aims in theoretical chemistry. In this study, the …

Geometry optimization and vibrational spectra (infrared and Raman spectra) calculations of
proteins are carried out by a quantum chemical approach using the EE-GMFCC …

The elongation method, proposed in the early 1990s, originally for theoretical synthesis of
aperiodic polymers, has been reviewed. The details of derivation of the localization scheme …

Elongation (ELG) method‐based property optimization (POPT) is an effective approach for
designing large systems from one terminal to the other. An alternating multi‐directional ELG …

The method for localizing orbitals on a set of predefined molecular fragments is introduced.
Regional localized molecular orbitals (RLMO) are obtained through block diagonalization of …

The elongation cutoff technique ELG/C belongs to fragmentation methods. It uses the
concept of locality and takes into account the sparsity of Kohn–Sham (KS) matrix in …

We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-
theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large …