Skip to main content
Jack's user avatar
Jack's user avatar
Jack's user avatar
Jack
  • Member for 3 years, 10 months
  • Last seen this week
  • China上海市Shanghai Shi
22 votes
9 answers
9k views

How to master Fortran with minimal effort?

21 votes
1 answer
276 views

What are the recent developments of TDDFT to simulate the excited properties of materials?

18 votes
1 answer
832 views

Deep Neural Networks: Are they able to provide insights for the many-electron problem or DFT?

18 votes
3 answers
3k views

What's the difference between spin-unpolarized, spin-polarized and non-colinear calculation?

16 votes
2 answers
2k views

How to understand the spin of exciton?

14 votes
1 answer
316 views

What are the recent developments of GW@BSE to simulate the excited properties of materials?

14 votes
1 answer
245 views

How to build matter modeling models with appropriate tools?

13 votes
0 answers
706 views

How to build amorphous Al2O3 using the AIMD method implemented in VASP? [closed]

13 votes
2 answers
1k views

How can we say that the KS equation is describing a noninteracting many-electron system?

13 votes
1 answer
369 views

KS-DFT versus G0W0

12 votes
1 answer
204 views

Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

12 votes
1 answer
342 views

What's the physics contained in the exchange-correlation functional in the framework of KS-DFT?

12 votes
1 answer
4k views

How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?

12 votes
1 answer
2k views

What can we learn by inspecting charge densities calculated with DFT?

12 votes
1 answer
701 views

Binding energy calculation for Zn atom on armchair graphene slab?

11 votes
1 answer
1k views

What's the crystal orbital Hamiltonian population?

11 votes
1 answer
834 views

How to analyze the band symmetry with Quantum ESPRESSO?

11 votes
1 answer
2k views

Why do we need to build a supercell to use the DFPT in Phonopy interfaced with VASP?

11 votes
1 answer
1k views

How to build the [111] slab model of NiSe2 with different terminations with ASE tool?

11 votes
2 answers
989 views

What's the relationship between the first HK theorem and the second HK theorem?

10 votes
1 answer
337 views

What's the past and future of 2D materials since graphene?

10 votes
1 answer
1k views

Where to obtain MOF structures suitable for carrying out DFT simulations?

10 votes
1 answer
2k views

What's the difference between charge density and the electron localization function (ELF)?

10 votes
1 answer
231 views

What's the meaning of absorbance in the absorption spectrum calculated by the GW-BSE method?

10 votes
1 answer
248 views

How to understand the formation of covalent bond from the viewpoint of wavefunction interaction?

9 votes
2 answers
577 views

Problem related to the calculation of elastic constant with VASP5.4.4

9 votes
1 answer
773 views

What are the pitfalls for the simulation of MOF materials with VASP?

9 votes
1 answer
141 views

Are there other kinds of stability of materials? How to demonstrate that with computation approaches?

9 votes
2 answers
3k views

What will break the time-reversal symmetry?

8 votes
3 answers
913 views

Why can't we change the spin angular momentum of electrons with an external optical field?