HONPAS V1.0 based on SIESTA-3.2

**HONPAS V1.0 updates the following features and functionalities:**

1. A series of density matrix purification algorithms for the solution of the electronic ground states, including the trace-preserving canonical purification scheme of Palser and Manolopoulos (PM), the trace-correcting purification (TC), and the trace resetting density matrix purification (TRS). The linear-scaling density matrix second-order trace-correcting purification (TC2) algorithm has been extended to perform spin polarized calculations.

2. A NAO2GTO scheme to calculate the electron repulsion integrals (ERIs) and their derivatives. Within this scheme, calculations of both total energy and atomic forces with the hybrid functionals (PBE0, B3LYP and HSE06) are available. More accurate calculations for post-HF methods such as Møller–Plesset second-order perturbation (MP2) theory and coupled cluster theory are under development.

3. A low rank approximation based on the interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of ERIs and significantly reduces the computational cost.

4. Linear scaling post-SCF calculations for band edge states, doped semiconductors, and the maximally localized Wannier functions (MLWFs).

5. Linear scaling method based on the density matrix perturbation theory (DMPT) to treat electric field in solids. Optical dielectric constant and Born effective charges of insulating solids can be calculated with it. Linear scaling phonon calculations based on DMPT will also be provided.

1. A series of density matrix purification algorithms for the solution of the electronic ground states, including the trace-preserving canonical purification scheme of Palser and Manolopoulos (PM), the trace-correcting purification (TC), and the trace resetting density matrix purification (TRS). The linear-scaling density matrix second-order trace-correcting purification (TC2) algorithm has been extended to perform spin polarized calculations.

2. A NAO2GTO scheme to calculate the electron repulsion integrals (ERIs) and their derivatives. Within this scheme, calculations of both total energy and atomic forces with the hybrid functionals (PBE0, B3LYP and HSE06) are available. More accurate calculations for post-HF methods such as Møller–Plesset second-order perturbation (MP2) theory and coupled cluster theory are under development.

3. A low rank approximation based on the interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of ERIs and significantly reduces the computational cost.

4. Linear scaling post-SCF calculations for band edge states, doped semiconductors, and the maximally localized Wannier functions (MLWFs).

5. Linear scaling method based on the density matrix perturbation theory (DMPT) to treat electric field in solids. Optical dielectric constant and Born effective charges of insulating solids can be calculated with it. Linear scaling phonon calculations based on DMPT will also be provided.

1. Automatic fitting program
"NAO2GTO block" in fdf file is not required
2. Optional dynamic and static parallelism
Set "Dynamic parallel" in fdf file:
Dynamic parallel = .ture. # dynamic parallel (defaut .false. for static parallel)
3. Optional numerical orbitals for hybrid functionals
1) original numerical atomic orbitals for DFT, fitted gaussians for hybrids
2) fitted nmerical orbitals for DFT, fitted gaussians for hybrids (better converge)
To set "HFX.UseFittedNAOs" in fdf file:
HFX.UseFittedNAOs = .true. (default .true. for case 2, othewise case 1)

**HONPAS V1.0 updates the following features and functionalities:**

1. A series of density matrix purification algorithms for the solution of the electronic ground states, including the trace-preserving canonical purification scheme of Palser and Manolopoulos (PM), the trace-correcting purification (TC), and the trace resetting density matrix purification (TRS). The linear-scaling density matrix second-order trace-correcting purification (TC2) algorithm has been extended to perform spin polarized calculations.

2. A NAO2GTO scheme to calculate the electron repulsion integrals (ERIs) and their derivatives. Within this scheme, calculations of both total energy and atomic forces with the hybrid functionals (PBE0, B3LYP and HSE06) are available. More accurate calculations for post-HF methods such as Møller–Plesset second-order perturbation (MP2) theory and coupled cluster theory are under development.

3. A low rank approximation based on the interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of ERIs and significantly reduces the computational cost.

4. Linear scaling post-SCF calculations for band edge states, doped semiconductors, and the maximally localized Wannier functions (MLWFs).

5. Linear scaling method based on the density matrix perturbation theory (DMPT) to treat electric field in solids. Optical dielectric constant and Born effective charges of insulating solids can be calculated with it. Linear scaling phonon calculations based on DMPT will also be provided.

1. A series of density matrix purification algorithms for the solution of the electronic ground states, including the trace-preserving canonical purification scheme of Palser and Manolopoulos (PM), the trace-correcting purification (TC), and the trace resetting density matrix purification (TRS). The linear-scaling density matrix second-order trace-correcting purification (TC2) algorithm has been extended to perform spin polarized calculations.

2. A NAO2GTO scheme to calculate the electron repulsion integrals (ERIs) and their derivatives. Within this scheme, calculations of both total energy and atomic forces with the hybrid functionals (PBE0, B3LYP and HSE06) are available. More accurate calculations for post-HF methods such as Møller–Plesset second-order perturbation (MP2) theory and coupled cluster theory are under development.

3. A low rank approximation based on the interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of ERIs and significantly reduces the computational cost.

4. Linear scaling post-SCF calculations for band edge states, doped semiconductors, and the maximally localized Wannier functions (MLWFs).

5. Linear scaling method based on the density matrix perturbation theory (DMPT) to treat electric field in solids. Optical dielectric constant and Born effective charges of insulating solids can be calculated with it. Linear scaling phonon calculations based on DMPT will also be provided.

HONPAS Packages V1.0

**HONPAS V1.0 updates the following features and functionalities:**

1. A series of density matrix purification algorithms for the solution of the electronic ground states, including the trace-preserving canonical purification scheme of Palser and Manolopoulos (PM), the trace-correcting purification (TC), and the trace resetting density matrix purification (TRS). The linear-scaling density matrix second-order trace-correcting purification (TC2) algorithm has been extended to perform spin polarized calculations.

2. A NAO2GTO scheme to calculate the electron repulsion integrals (ERIs) and their derivatives. Within this scheme, calculations of both total energy and atomic forces with the hybrid functionals (PBE0, B3LYP and HSE06) are available. More accurate calculations for post-HF methods such as Møller–Plesset second-order perturbation (MP2) theory and coupled cluster theory are under development.

3. A low rank approximation based on the interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of ERIs and significantly reduces the computational cost.

4. Linear scaling post-SCF calculations for band edge states, doped semiconductors, and the maximally localized Wannier functions (MLWFs).

5. Linear scaling method based on the density matrix perturbation theory (DMPT) to treat electric field in solids. Optical dielectric constant and Born effective charges of insulating solids can be calculated with it. Linear scaling phonon calculations based on DMPT will also be provided.

1. A series of density matrix purification algorithms for the solution of the electronic ground states, including the trace-preserving canonical purification scheme of Palser and Manolopoulos (PM), the trace-correcting purification (TC), and the trace resetting density matrix purification (TRS). The linear-scaling density matrix second-order trace-correcting purification (TC2) algorithm has been extended to perform spin polarized calculations.

2. A NAO2GTO scheme to calculate the electron repulsion integrals (ERIs) and their derivatives. Within this scheme, calculations of both total energy and atomic forces with the hybrid functionals (PBE0, B3LYP and HSE06) are available. More accurate calculations for post-HF methods such as Møller–Plesset second-order perturbation (MP2) theory and coupled cluster theory are under development.

3. A low rank approximation based on the interpolative separable density fitting (ISDF) decomposition to construct a low rank approximation of HFX matrix, which avoids explicit calculations of ERIs and significantly reduces the computational cost.

4. Linear scaling post-SCF calculations for band edge states, doped semiconductors, and the maximally localized Wannier functions (MLWFs).

5. Linear scaling method based on the density matrix perturbation theory (DMPT) to treat electric field in solids. Optical dielectric constant and Born effective charges of insulating solids can be calculated with it. Linear scaling phonon calculations based on DMPT will also be provided.

HONPAS Manual V1.0