Related papers: Comparison of localization procedures for applicat…
We present an application of the linear scaling Frozen Density Embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfccs) of atoms belonging to a guanine radical cation embedded in a…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
We extend a previously developed model for the Stark resonances of the water molecule. The method employs a partial-wave expansion of the single-particle orbitals using spherical harmonics. To find the resonance positions and decay rates,…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
The architecture of infinite structures with non-crystallographic symmetries can be modeled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is…
We study the quasiparticle band structure of isolated, infinite HF and HCl bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
High-order harmonic generation (HHG) is a powerful tool for probing electronic structure and ultrafast dynamics in matter. Traditionally studied in atomic and molecular gases, HHG has recently been extended to condensed matter, enabling…
A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…