Stack Exchange

Cody Aldaz

Ann Arbor, MI, United States

Graduate Student in Physical Chemistry, expected graduation 2020. Interested in quantum physics, laser physics, and computation, including python, Linux, and bash scripting.

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Top Questions
25 votes

How to overcome the exponential wall encountered in full configurational interaction methods?

electronic-structure wavefunctions configuration-interaction ab-initio asked Apr 29, 2020 at 19:28
mattermodeling.stackexchange.com

23 votes

How to do periodic DFT calculations using Quantum ESPRESSO?

density-functional-theory quantum-espresso periodic-system space-groups plane-waves asked May 1, 2020 at 18:51
mattermodeling.stackexchange.com

23 votes

Is ARM64 the next big thing?

high-performance-computing software-recommendations soft-question asked Aug 28, 2020 at 2:08
mattermodeling.stackexchange.com

21 votes

What software are used to model the optical behavior of metallic nanoparticles?

software nanoparticles asked Apr 28, 2020 at 23:28
mattermodeling.stackexchange.com

20 votes

How to model heterogeneous catalysis?

surfaces catalysis asked May 5, 2020 at 5:21
mattermodeling.stackexchange.com

19 votes

What is the status of graphics processing units in plane-wave DFT?

density-functional-theory vasp periodic-system graphical-processing-unit gpaw asked May 14, 2020 at 21:59
mattermodeling.stackexchange.com

17 votes

How to calculate homolytic bond dissociation energies?

density-functional-theory q-chem molpro mrcc asked May 23, 2020 at 0:19
mattermodeling.stackexchange.com

17 votes

Benchmark transition state geometries in condensed phases

reference-request qmmm transition-state tight-binding asked Jun 4, 2020 at 19:39
mattermodeling.stackexchange.com

16 votes

What methods can be used to calculate excited-states in molecular crystals?

basis-sets ab-initio-calculations excited-states asked May 1, 2020 at 19:17
mattermodeling.stackexchange.com

11 votes

Molecular visualization software in Jupyter (IPython) Notebooks

one-topic-per-answer visualization-software python asked Sep 15, 2020 at 15:56
mattermodeling.stackexchange.com

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Top Answers
39
Why do we have so many DFT codes (softwares)? Are they redundant?
mattermodeling.stackexchange.com

32
How should one choose the time step in a molecular dynamics integration?
mattermodeling.stackexchange.com

19
Geometry optimization: what happens in the algorithm?
mattermodeling.stackexchange.com

19
What are the types of charge analysis?
mattermodeling.stackexchange.com

18
What are the situations/problems where Born-Oppenheimer approximation is invalid?
mattermodeling.stackexchange.com

18
When should geometry relaxation not be performed?
mattermodeling.stackexchange.com

16
How to determine, a priori, whether a compound has multireference character?
mattermodeling.stackexchange.com

16
What is the cutting edge for open-source Force-Field generation?
mattermodeling.stackexchange.com

16
What is the closest thing we have to "the" universal density functional?
mattermodeling.stackexchange.com

15
What software will allow me to combine two images?
mattermodeling.stackexchange.com

14
What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?
mattermodeling.stackexchange.com

14
Is there a free package with robust CASSCF functionality?
mattermodeling.stackexchange.com

14
What exactly is the "Optimizer" in CP2K geometry optimization?
mattermodeling.stackexchange.com

13
What are some common techniques for building multiscale models for materials?
mattermodeling.stackexchange.com

13
What is the most user friendly software for frequency visualization rendering?
mattermodeling.stackexchange.com

13
Molden installation on macOS?
mattermodeling.stackexchange.com

12
How well can we model chemical synthesis?
mattermodeling.stackexchange.com

12
What software is available to do molecular dynamics on Windows?
mattermodeling.stackexchange.com

11
Are there dashboards displaying experimental properties of molecular materials?
mattermodeling.stackexchange.com

11
Is there a performance difference when using fractional coordinates instead of Cartesian coordinates?
mattermodeling.stackexchange.com

11
Correct jobs sequence for transition-state (TS) search
mattermodeling.stackexchange.com

10
Artificial muscles and their efficiency
mattermodeling.stackexchange.com

10
Can you estimate the electronic excited state lifetime of a molecule?
mattermodeling.stackexchange.com

10
MD: How to estimate number of timesteps to converge a property
mattermodeling.stackexchange.com

9
Meaning of atomic positional parameters
mattermodeling.stackexchange.com

9
Python program that returns elements from a SMILE string
mattermodeling.stackexchange.com

9
Flying ice cube effect in molecular dynamics?
mattermodeling.stackexchange.com

9
What are the advantages of the Davidson diagonalization method over other sparse matrix diagonalization methods?
mattermodeling.stackexchange.com

8
One-center two-electron integrals between 1s STO
mattermodeling.stackexchange.com

8
What is the largest system for which vibrationally resolved electronic spectra have been simulated using ML-MCTDH?
mattermodeling.stackexchange.com

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