## 3 Citations

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

- PhysicsArXiv
- 2022

. 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.

- PhysicsThe Journal of chemical physics
- 2022

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

- Computer ScienceSIAM Journal on Scientific Computing
- 2022

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.

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