benwmcdowell
PhD Candidate in Physical Chemistry Writing scripts for DFT post-processing, modeling quantum mechanics, and analysis of scanning probe experiments.
University of OregonEugene, OR
Pinned Repositories
monitor_VASP_convergence
Plots the evolution of forces and energy from VASP's OUTCAR file. Useful for analyzing optimization progression between or during job submissions.
VASP_dos_tools
Tools for evaluating the site projected and total density of states (DOS) from a VASP calculation
VASP_POSCAR_methods
Assorted methods for modifying VASP structure files (POSCAR or CONTCAR). Most methods pertain to modifying selective dynamics conditions or manipulating the structure itself.
VASP_ldos_map
Methods for interpolating the local density of states (ldos) from a VASP calculation. The ldos is weighted by the tunneling probability from a specified position above the surface, producing results analogous to a scanning tunneling microscopy experiment.
phonon_tools_VASP
Methods for analyzing and manipulating phonon modes in VASP
charge_density_methods_VASP
Methods for slicing charge densities output by a VASP calculation
rhksm4_postprocessing_methods
Post-processing methods for .sm4 files loaded via the rhksm4 project (https://gitlab.com/rhksm4/rhksm4)
2D_periodic_potential_methods
Methods related to solving periodic 2D quantum mechanical problems
mep_energies_from_VASP
Plots the initial and final/current energies for a minimum energy path (mep) calculation in VASP.
numerical_integration_of_image_potential_states
benwmcdowell's Repositories
benwmcdowell/VASP_ldos_map
Methods for interpolating the local density of states (ldos) from a VASP calculation. The ldos is weighted by the tunneling probability from a specified position above the surface, producing results analogous to a scanning tunneling microscopy experiment.
benwmcdowell/numerical_integration_of_image_potential_states
benwmcdowell/rhksm4_postprocessing_methods
Post-processing methods for .sm4 files loaded via the rhksm4 project (https://gitlab.com/rhksm4/rhksm4)
benwmcdowell/charge_density_methods_VASP
Methods for slicing charge densities output by a VASP calculation
benwmcdowell/VASP_POSCAR_methods
Assorted methods for modifying VASP structure files (POSCAR or CONTCAR). Most methods pertain to modifying selective dynamics conditions or manipulating the structure itself.
benwmcdowell/2D_periodic_potential_methods
Methods related to solving periodic 2D quantum mechanical problems
benwmcdowell/VASP_dos_tools
Tools for evaluating the site projected and total density of states (DOS) from a VASP calculation
benwmcdowell/Numerov
A python script that solves the one dimensional time-independent Schrodinger equation for bound states. The script uses a Numerov method to solve the differential equation and displays the desired energy levels and a figure with an approximate wave function for each of these energy levels.
benwmcdowell/monitor_VASP_convergence
Plots the evolution of forces and energy from VASP's OUTCAR file. Useful for analyzing optimization progression between or during job submissions.
benwmcdowell/thermocouple
Arduino and Python based project for monitoring temperatures with many thermocouples
benwmcdowell/VASP_mep_methods
Methods relating to minimum energy pathway (MEP) calculations done with VASP.
benwmcdowell/VASP-plot-modes
Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP
benwmcdowell/phonon_tools_VASP
Methods for analyzing and manipulating phonon modes in VASP
benwmcdowell/mep_energies_from_VASP
Plots the initial and final/current energies for a minimum energy path (mep) calculation in VASP.