Precisely computing phonons via irreducible derivatives

Computing phonons from first principles is typically considered a solved problem, yet inadequacies in existing techniques continue to yield ...

[2210.15636] Precisely computing phonons via irreducible derivatives

Here we circumvent this issue using the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches to computing ...

Here we circumvent this issue using the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches to computing.

[PDF] Precisely computing phonons via irreducible derivatives

The lone irreducible derivative (LID) and bundled irreducing derivative (BID) approaches to computing phonons via finite displacements are used, ...

(PDF) Precisely computing phonons via irreducible derivatives

Here we circumvent this issue using the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches to computing phonons via finite ...

Precisely computing phonons via irreducible derivatives

Here we circumvent this issue using the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches to computing phonons via finite ...

Precisely and efficiently computing phonons via irreducible derivatives

Here we circumvent this issue via the lone irreducible derivative (LID) and bundled irreducible derivative (BID) approaches to computing phonons via finite ...

‪Sasaank Bandi‬ - ‪Google Scholar‬

Precisely computing phonons via irreducible derivatives. S Bandi, CA Marianetti. Physical Review B 107 (17), 174302, 2023. 6, 2023. Validation of non-negative ...

Chris Marianetti publications

Precisely computing phonons via irreducible derivatives. Sasaank Bandi and ... Anharmonic phonon behavior via irreducible derivatives: self-consistent ...

Sasaank Bandi (0009-0002-8854-4215) - ORCID

Works (2) · Benchmarking machine learning interatomic potentials via phonon anharmonicity · Precisely computing phonons via irreducible derivatives.

Chris A. Marianetti

Precisely computing phonons via irreducible derivatives. S. Bandi and C. A. ... Anharmonic phonon behavior via irreducible derivatives: self-consistent ...

Anharmonic phonon behavior via irreducible derivatives - NASA ADS

Here we use the bundled irreducible derivative approach to efficiently and precisely compute cubic and quartic phonon interactions in CaF 2 and ThO 2.

Anharmonic phonon behavior via irreducible derivatives - OSTI.GOV

Ma, Hao; +5 more. Precisely computing phonons via irreducible derivatives. Journal Article · Mon May 01 00:00:00 EDT 2023 · Physical Review. B · OSTI ID:2420526.

Chris Marianetti - Materials Research Society

Precisely and Efficiently Computing Phonons via Irreducible Derivatives: Characterizing Soft Modes. May 11, 2022, 2:45 PM. 2019 MRS Fall Meeting. Experimental ...

[PDF] Group theoretical approach to computing phonons and their ...

Precisely computing phonons via irreducible derivatives · Sasaank BandiC. Marianetti. Physics. Physical Review B. 2023. TLDR. The lone irreducible derivative ( ...

Benchmarking phonon anharmonicity in machine learning ... - arXiv

This anharmonic Hamiltonian was constructed from density functional theory (DFT) using our highly accurate and efficient irreducible derivative ...

Anharmonic phonon behavior via irreducible derivatives - OSTI.GOV

Given this realistic anharmonic vibrational Hamiltonian, the classical phonon Green's function can be precisely measured using molecular dynamics, which can ...

Comparing first-principles density functionals plus corrections for the ...

S. Bandi. and. C. A.. Marianetti. , “. Precisely computing phonons via irreducible derivatives. ,”. Phys. Rev ...

Benchmarking machine learning interatomic potentials via phonon ...

... using our highly accurate and efficient irreducible derivative methods. ... [3] Bandi S and Marianetti C A 2023 Precisely computing phonons via irreducible ...

Benchmarking machine learning interatomic potentials via phonon ...

... using our highly accurate and efficient irreducible derivative methods. ... Bandi, Precisely computing phonons via irreducible derivatives, Phys. Rev. B ...