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Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

Kousuke Nakano ^1,2,*, Tommaso Morresi³, Michele Casula³, Ryo Maezono², and Sandro Sorella^1,†

¹International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy
²Japan Advanced Institute of Science and Technology (JAIST), Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan
³Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, CNRS UMR 7590, IRD UMR 206, MNHN, 4 Place Jussieu, 75252 Paris, France

^*kousuke_1123@icloud.com
^†sorella@sissa.it

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Articles Citing

Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

Variance reduction for forces and pressure in variational Monte Carlo

Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique

Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem

Tuning the electronic structure of GaN through F/B doping for enhanced Na/K storage: A DFT-based exploration

Approaches for strong electron correlation beyond DFT: Conventional and neural network quantum Monte Carlo

Revealing Hidden Raman Signatures Through Attention‐Based Spectral Unmixing

Deep Learning Quantum Monte Carlo for Solids

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Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods

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Efficient calculation of unbiased atomic forces in ab initio variational Monte Carlo

Transferable machine learning interatomic potential for carbon hydrogen systems

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Mean-field concept and post-DMFT methods in the modern theory of correlated systems

Towards structural optimization of gold nanoclusters with quantum Monte Carlo

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

Mean-field concept and post-DMFT methods in the modern theory of correlated systems

Precisely computing phonons via irreducible derivatives

Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo

Phase transitions and spin state of iron in FeO under the conditions of Earth's deep interior

Ab initio Characterization of anharmonic materials

Phonons of metallic hydrogen with quantum Monte Carlo

Toward quantum Monte Carlo forces on heavier ions: Scaling properties

Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions

Candidate structure for the H2 -PRE phase of solid hydrogen

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