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Density-functional-theory
New post in Density-functional-theory
PBE vs. PBEPBE functional
August 1st, 2022
computational-chemistry
density-functional-theory
Calculating dipole moments from atomic partial charges
October 10th, 2020
density-functional-theory
computational-chemistry
dipole
DFT Functional Selection Criteria
August 1st, 2022
density-functional-theory
computational-chemistry
Implementing simple atom model using density functional theory (DFT)
November 15th, 2020
density-functional-theory
quantum-mechanics
atomic-physics
computational-physics
software
Understanding electronic band structure diagrams
September 23rd, 2020
solid-state-physics
semiconductor-physics
electronic-band-theory
density-functional-theory
quantum-mechanics
Why does Density Functional Theory (DFT) underestimate bandgaps?
August 1st, 2022
many-body
condensed-matter
solid-state-physics
density-functional-theory
What is the current state of research into $v$-representability?
August 1st, 2022
research-level
density-functional-theory
quantum-mechanics
Periodic boundary conditions in DFT for cylindrical system
February 24th, 2020
density-functional-theory
What is the difference between Dielectric and Capacitive Polarizable Continuum Model?
December 21st, 2020
density-functional-theory
quantum-chemistry
solvents
Most efficient level of theory for sulfur-containing proline analogues (one that will work)
January 14th, 2020
density-functional-theory
computational-chemistry
Band structure and Density of states (DOS)
August 1st, 2022
electronic-band-theory
density-functional-theory
density-of-states
semiconductor-physics
DFT vs spin polarized DFT
August 1st, 2022
density-functional-theory
Density Functional Theory (DFT) tutorial guide
May 7th, 2020
solid-state-physics
density-functional-theory
resource-recommendations
electronic-band-theory
Which is the best DFT functional for band gap calculation?
October 25th, 2020
density-functional-theory
electronic-band-theory
semiconductor-physics
Why does GW-DFT give higher bandgaps in semiconductors
August 1st, 2022
computational-physics
approximations
density-functional-theory
How to calculate excluded volume in Onsager's hard-rod model?
November 17th, 2020
liquid-crystal
density-functional-theory
phase-transition
What exactly is a one particle density?
August 1st, 2022
density-functional-theory
density
definition
Constrained-search formulation of DFT: by Levy or by Levy-Lieb
August 21st, 2020
density-functional-theory
Casida equation, excited states and response theory
June 23rd, 2020
condensed-matter
simulations
density-functional-theory
atomic-physics
B3LYP vs PBE functionals for conjugated organic systems
November 26th, 2020
density-functional-theory
research-level
Coulomb potential energy functional derivative
August 1st, 2022
mathematics
density-functional-theory
variational-calculus
Density Functional Theory DFT-D, DFT-D2 and DFT-D3
August 12th, 2021
density-functional-theory
quantum-mechanics
interactions
Time-dependent Schrodinger equation from variational principle
August 1st, 2022
density-functional-theory
variational-principle
path-integral
schroedinger-equation
quantum-mechanics
What do we physically mean by smearing in condensed matter?
August 1st, 2022
quantum-field-theory
condensed-matter
solid-state-physics
electronic-band-theory
density-functional-theory
Is density functional theory a mean-field theory?
August 1st, 2022
condensed-matter
solid-state-physics
mean-field-theory
density-functional-theory
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