QXMD: Nonadiabatic Quantum Molecular Dynamics¶
QXMD is a scalable, parallel program for Quantum Molecular Dynamics simulations with various eXtensions. Its simulation engine is based on (time-dependent) density functional theory using pseudopotentials and plane-wave basis, while extensions include nonadiabatic electron-nuclei dynamics and multiscale shock technique. QXMD serves as a community-development platform for new methods and algorithms, a research platform on high-end parallel supercomputers, and an educational platform for hands-on training.
QXMD is supported as part of the Computational Materials Sciences Program funded by the US Department of Energy, Office of Science, Basic Energy Sciences, under Award Number DE-SC0014607.
This manual is organized into the following sections.
- Introduction
- Prerequisites
- Installation
- Program Structure
- Input/Output files
- Input Files
- Output Files
- md_box.d
- md_cel.d
- md_eng.d
- md_log
- MD_mts0
- MD_mts0
- md_spc.d
- md_str.d
- md_str_diag.d
- MD_Tocontinue
- md_vel.d
- qm_box.d
- QM_cds
- qm_cel.d
- QM_cell
- QM_eig
- qm_eig.d
- qm_eng.d
- qm_fer.d
- qm_frc.d
- qm_fsshprob_***to***-u.d
- QM_hrt
- QM_ion
- qm_ion.d
- qm_log
- qm_ovp.d
- QM_pcds
- qm_pds.d
- QM_peig
- qm_str.d
- QM_tddftfssh
- qm_td_eig.d
- qm_zan.d
- Input Parameters: IN.PARAM
- Parallel Section: *parallel
- Start(on/off) Section
- TDDFT-MD
- Approximation for Exchange
- SCF iterations
- Kohn-Sham equation
- molecular dynamics
- (On/Off)
- (time step)
- (initial step number)
- (temperature)
- (check temperature)
- (make total momentum zero)
- (optimization)
- (cell optimization)
- (cell CG time step)
- (stabilizer for quasi-Newton)
- (clear Hessian)
- (clear cell Hessian)
- (hybrid optimization)
- (pressure)
- (barostat parameters)
- (shock wave velocity)
- (clear barostat velocity)
- (initial barostat velocity)
- (output data)
- (charge estimation)
- (wavefunction estimation)
- (tolerance)
- save data
- stress calculation —— only for bulk calculations
- dump charge density
- dump wavefunctions
- dump local potential
- supercell
- planewaves
- electronic bands
- Atoms
- QXMD Simulation Quick-Start
- Utilities
- License
- Support