Skip to main content
minor editting
Source Link
Jack
  • 15.4k
  • 1
  • 39
  • 100

When are atomic-orbital-basis (rather than plane-wave) methods appropriate in periodic DFT?

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons forof both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

When are atomic-orbital-basis (rather than plane-wave) methods appropriate in periodic DFT

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

When are atomic-orbital-basis (rather than plane-wave) methods appropriate in periodic DFT?

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons of both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

Atomic orbital basis, not atomic orbital
Source Link
Susi Lehtola
  • 20.1k
  • 41
  • 99

When are atomic-orbital based-basis (rather than plane-wave) methods appropriate in periodic DFT

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

When are atomic-orbital based (rather than plane-wave) methods appropriate in periodic DFT

For example, GPAW supports both plane-wave and atomic-orbital methods. I know that atomic-orbital methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

When are atomic-orbital-basis (rather than plane-wave) methods appropriate in periodic DFT

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

minor editting
Source Link
Jack
  • 15.4k
  • 1
  • 39
  • 100

For example, GPAW supports both plane-wave and atomic-orbital methods. I know that atomic-orbital methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital based-based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

For example, GPAW supports both plane-wave and atomic-orbital methods. I know that atomic-orbital methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

For example, GPAW supports both plane-wave and atomic-orbital methods. I know that atomic-orbital methods can have difficulty with electrons occupying vacancies for example, but what types of systems are good or bad for atomic-orbital-based methods.

To be clear I would like to know what types of systems have which pros and cons for both methods. I am particularly curious about metal vs semiconductor and surface vs bulk vs nanoparticle etc.

atomic-orbital not orbital
Source Link
Susi Lehtola
  • 20.1k
  • 41
  • 99
Loading
Became Hot Network Question
added 198 characters in body
Source Link
Tristan Maxson
  • 11.6k
  • 1
  • 21
  • 84
Loading
Orbital-based method is vague and can refer to Kohn-Sham versus orbital-free methods.
Source Link
Susi Lehtola
  • 20.1k
  • 41
  • 99
Loading
Source Link
Tristan Maxson
  • 11.6k
  • 1
  • 21
  • 84
Loading