take into account the quantum effects of atomic nuclei in calculations based on the quantum thermal bath method#1415
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brucefan1983 merged 5 commits intobrucefan1983:masterfrom Mar 27, 2026
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Summary
This PR sovled the issue #1088 , which implement the Quantum Thermal Bath (QTB) method [Dammak et al., PRL 103, 190601 (2009)] in GPUMD, providing two new ensemble keywords:
nvt_qtbandnpt_qtb. The QTB thermostat is a Langevin-type thermostat with colored noise whose power spectrum matches the quantum Bose-Einstein energy distribution, enabling approximate nuclear quantum effects (zero-point energy, quantum heat capacity) in classical MD. The npt_qtb variant combines the QTB thermostat with the Parrinello-Rahman (MTTK) barostat, equivalent to LAMMPS fix nph + fix qtb.Modification
Added the
ensemble_qtb.cuh/ensemble_qtb.cuAdded the
ensemble_npt_qtb.cuh/ensemble_npt_qtb.cuAdded the doc file
ensemble_qtb.rstOthers