Abstract
ACE-Molecule (advanced computational engine for molecules) is a real-space quantum chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a uniform real-space numerical grid supported by the Lagrange-sinc functions. ACE-Molecule provides density functional theory (DFT) as a basic feature. ACE-Molecule is specialized in efficient hybrid DFT and wave-function theory calculations based on Kohn-Sham orbitals obtained from a strictly localized exact exchange potential. It is open-source oriented calculations with a flexible and convenient development interface. Thus, ACE-Molecule can be improved by actively adopting new features from other open-source projects and offers a useful platform for potential developers and users. In this work, we introduce overall features, including theoretical backgrounds and numerical examples implemented in ACE-Molecule.
Highlights
Electronic structure calculations have achieved tremendous successes in various chemical problems, including the ground- and excited-state properties of molecules, surfaces, and solid systems.[1,2,3,4] These successes are due to improvements in electronic structure theories and advancements in numerical methods that have enabled efficient calculations
This article introduces the overall features of ACE-Molecule as follows: (i) overall structure and software characteristics, (ii) representation of the KS equation in RS formalism, (iii) numerical techniques for nuclear Coulomb potentials and core electrons, (iv) exact exchange calculations in RS formalism, (v) excited states calculations using time-dependent density functional theory (TDDFT) and efficient post–Hartree–Fock method using KS orbitals, (vi) formalism and numerical results of calculations with periodic boundary conditions (PBCs), and (vii) other features such as the model theory calculation for plasmon resonance and features powered by external libraries
We overviewed various electronic structure methods implemented in ACE-Molecule with numerical examples. It is based on a real-space numerical grid supported by Lagrange-sinc functions
Summary
Electronic structure calculations have achieved tremendous successes in various chemical problems, including the ground- and excited-state properties of molecules, surfaces, and solid systems.[1,2,3,4] These successes are due to improvements in electronic structure theories and advancements in numerical methods that have enabled efficient calculations. The accuracy of an RS calculation systematically converges to a machine-precision level via the control of a single parameter, grid spacing.[5,6,7,8,9,10] Second, both free boundary conditions and periodic boundary conditions (PBCs) can be independently imposed on each axis Both three-dimensional and one- and two-dimensional periodic calculations can be represented efficiently.[11,12] Third, massive parallelization and graphics processing unit (GPU) utilization can be made.[7,8,9,10,12–21]. It utilizes compact orbital spaces obtained from a strictly localized exact exchange Kohn–Sham (KS) potential At present, it offers fast hybrid DFT calculations and configuration interactions (CIs). This article introduces the overall features of ACE-Molecule as follows: (i) overall structure and software characteristics, (ii) representation of the KS equation in RS formalism, (iii) numerical techniques for nuclear Coulomb potentials and core electrons, (iv) exact exchange calculations in RS formalism, (v) excited states calculations using time-dependent density functional theory (TDDFT) and efficient post–Hartree–Fock (post–HF) method using KS orbitals, (vi) formalism and numerical results of calculations with PBCs, and (vii) other features such as the model theory calculation for plasmon resonance and features powered by external libraries
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