A robust and efficient line search for self-consistent field iterations

  title={A robust and efficient line search for self-consistent field iterations},
  author={Michael F. Herbst and Antoine Levitt},
  journal={J. Comput. Phys.},

Figures and Tables from this paper

Numerical stability and efficiency of response property calculations in density functional theory

. Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase.

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in the condensed

Practical error bounds for properties in plane-wave electronic structure calculations

This work numerically shows how accurate computable error bounds for quantities of interest in electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces are on a few representative materials.



DFTK: A Julian approach for simulating electrons in solids

Density-functional theory (DFT) is a widespread method for simulating the quantum-chemical behaviour of electrons in matter. It provides a first-principles description of many optical, mechanical and

Predictive Mixing for Density Functional Theory (and Other Fixed-Point Problems).

  • L. D. Marks
  • Computer Science
    Journal of chemical theory and computation
  • 2021
A new approach to handling trust regions within fixed-point problems by using the prior steps to estimate what the parameters and trust regions should be, effectively estimating the optimal Polyak step from the prior history.

High‐throughput computational materials screening and discovery of optoelectronic semiconductors

In the recent past, optoelectronic semiconductors have attracted significant research attention both experimentally and theoretically toward large‐scale applications in energy conversion, lighting,

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Developments and capabilities required to reach sustained performance are introduced, with AiiDA supporting throughputs of tens of thousands processes/hour, while automatically preserving and storing the full data provenance in a relational database making it queryable and traversable, thus enabling high-performance data analytics.

Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations

Numerical experiments show that the restarted and adaptive-depth variants of Anderson-Pulay acceleration methods exhibit a faster convergence than that of a standard fixed-depth scheme, and require on average less computational effort per iteration.

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets †

A uniform derivation of the self-consistent field equations in a finite basis set is presented and it is argued why iterative diagonalization of the Kohn–Sham–Fock matrix leads to the minimizations of the total energy.

Predicting synthesizability.

Advancements in multiscale multi-physics computational materials design have led to the accelerated discovery of advanced materials for energy, electronics and engineering applications [1]. For many

SCF algorithms for HF electronic calculations

The Roothaan algorithm and the level-shifting algorithm are demonstrated to converge for large enough shift parameter, whatever the initial guess, and a new algorithm recently introduced by Le Bris and the author, the so-called Optimal Damping Algorithm (ODA) is details.