## One Citation

Recent Advances in Cartesian-Grid DFT in Atoms and Molecules

- PhysicsFrontiers in Chemistry
- 2022

In the past several decades, density functional theory (DFT) has evolved as a leading player across a dazzling variety of fields, from organic chemistry to condensed matter physics. The simple…

## References

SHOWING 1-10 OF 78 REFERENCES

Accuracy and computational efficiency of real-time subspace propagation schemes for the time-dependent density functional theory.

- Computer ScienceThe Journal of chemical physics
- 2016

The results show that it is possible to use larger time steps with the subspace methods, leading to computational speedups by a factor of 2-3 over Taylor propagation, and accuracy is found to be maintained for certain energy regimes and small time scales.

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations.

- PhysicsThe Journal of chemical physics
- 2012

Four algorithms are implemented and assessed for both stability and accuracy within a plane-wave pseudopotential framework, employing the adiabatic approximation to the exchange-correlation functional, evidencing the suitability for large-scale simulations based on real-time propagation of time-dependent Kohn-Sham equations.

Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge.

- PhysicsJournal of chemical theory and computation
- 2018

Real-time time-dependent density functional theory calculations can be significantly accelerated using a combination of the parallel transport gauge and implicit integrators, and the resulting scheme can be used to accelerate any electronic structure software that uses a Schrödinger representation.

Efficient HF exchange evaluation through Fourier convolution in Cartesian grid for orbital-dependent density functionals.

- PhysicsThe Journal of chemical physics
- 2019

A purely numerical approach in a Cartesian grid, for efficient computation of the Hartree-Fock exchange contribution in the HF and density functional theory models, and introduces the Fourier convolution theorem in conjunction with a range-separated Coulomb interaction kernel.

Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2.

- PhysicsJournal of chemical theory and computation
- 2015

A new model to simulate nonradiative relaxation and dephasing is developed by combining real-time Hartree-Fock and density functional theory (DFT) with the recent open-systems theory of electronic dynamics and shows how the theory of finite-temperature relaxation can be used to correct ground-state DFT calculations.

All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework.

- PhysicsThe Journal of chemical physics
- 2021

It is confirmed that within the all-electron NAO formalism, it-TDDFT can successfully converge systems that are difficult to converge in the standard self-consistent field method.

Density functional calculation of many-electron systems in Cartesian coordinate grid

- Physics
- 2010

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz.…

Grid‐based density functional calculations of many‐electron systems

- Physics
- 2008

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The…

Propagators for the time-dependent Kohn-Sham equations.

- MathematicsThe Journal of chemical physics
- 2004

In this paper we address the problem of the numerical integration of the time-dependent Schrodinger equation i partial differential (t)phi=Hphi. In particular, we are concerned with the important…

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation.

- Computer ScienceThe Journal of chemical physics
- 2018

The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.