VASP Software (Austria)

Recent papers from VASP Software (Austria)

1. Extending SHARC to Periodic Systems: A SHARC–VASPInterface for First-Principles Nonadiabatic DynamicsJournal of Chemical Theory and Computation · 2026
2. Dynamical properties of ab initio water from machine-learning potentialsThe Journal of Chemical Physics · 2026
3. Capturing exchange-correlation spin-torque effects with a semilocal functionalPhysical review. B./Physical review. B · 2026
4. Scalar machine learning of tensorial quantities—Born effective charges from monopole modelsThe Journal of Chemical Physics · 2026
5. Auxiliary field quantum Monte Carlo at the basis set limit: Application to lattice constantsPhysical review. B./Physical review. B · 2026
6. Auxiliary field quantum Monte Carlo at the basis set limit: Application to lattice constantsPhysical review. B./Physical review. B · 2026
7. Accurate thermophysical properties of water using machine-learned potentialsThe Journal of Chemical Physics · 2026
8. Integrating gender equity and social inclusion into forecasting and supply planning (FSP): a policy commentary.2026
9. Determining Readiness for Professional AdvancementClinical Journal for Nurse Practitioners in Women s Health · 2026
10. Evaluating global optimization and generative methods for low-energy and diverse crystal structure prediction via two case studiesDigital Discovery · 2026
11. Accurate Electron-Phonon Interactions from Advanced Density Functional TheoryPRX Energy · 2025
12. Magnetism-enhanced strong electron-phonon coupling in infinite-layer nickelatesPhysical review. B./Physical review. B · 2025
13. Automated workflow for accurate high-throughput GW calculations using plane wavesnpj Computational Materials · 2025
14. Machine learning study of surface reconstructions of the Cu 2 O ( 111 ) surfacePhysical review. B./Physical review. B · 2025
15. Machine learning study of surface reconstructions of the Cu 2 O ( 111 ) surfacePhysical review. B./Physical review. B · 2025
16. Constrained random phase approximation: The spectral methodPhysical review. B./Physical review. B · 2025
17. Thresholds of fat mass index percentiles and their association with cardiovascular risk in adolescents: Results from the EVA4YOU studyNutrition Metabolism and Cardiovascular Diseases · 2025
18. NMR chemical shielding for solid-state systems using spin–orbit coupled ZORA GIPAWThe Journal of Chemical Physics · 2025
19. Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo ClustersAngewandte Chemie International Edition · 2025
20. Mechanisms of Congestion in Acute Decompensated Heart FailureCardiorenal Medicine · 2025