Paulie Bao's user avatar
Paulie Bao's user avatar
Paulie Bao's user avatar
Paulie Bao
  • Member for 3 years, 11 months
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26 votes
2 answers
3k views

What are the "smart algorithms" applied to solve the "curse of dimensionality"?

23 votes
3 answers
729 views

What is the largest system that has been studied by the coupled cluster method?

19 votes
3 answers
745 views

How to incorporate the effect of spin-orbit coupling in electronic structure calculation

17 votes
6 answers
652 views

What are the applications of chemical graph theory?

16 votes
2 answers
540 views

Is there any good review paper on the density matrix renormalization group (DMRG) method?

15 votes
2 answers
154 views

What is the largest system for which vibrationally resolved electronic spectra have been simulated using ML-MCTDH?

15 votes
1 answer
712 views

Is Heisenberg model or in its simplier form Ising model a good approximation to study magnetic systems?

15 votes
3 answers
3k views

What does “strongly correlated” mean?

14 votes
1 answer
123 views

How to model phase transitions at critical regions in a magnetic system?

12 votes
2 answers
271 views

What is the mathematical condition that ensure that the self-consistent field (SCF) procedure must converge?

12 votes
2 answers
119 views

What are properties of interest for energy storage materials?

11 votes
2 answers
1k views

Analytic gradient for DLPNO-CCSD

10 votes
0 answers
94 views

What are the methods of modeling Jahn-Teller effects in a solid-state material? [closed]

10 votes
1 answer
167 views

What novel drugs are developed via CADD?

9 votes
1 answer
204 views

How to construct the single particle function (SPF) basis in MCTDH?

9 votes
2 answers
1k views

What are the advantages of plane wave basis? [duplicate]

9 votes
0 answers
123 views

Is there any literature that systematically analyzes current quantum chemistry algorithms using Big O notation for time and memory cost? [closed]

8 votes
1 answer
190 views

How is the Bloch equation derived?

8 votes
1 answer
59 views

Is critical phenomena feasible for finite molecular systems?

7 votes
0 answers
74 views

How to calculate electronic circular dichroism (ECD) spectra from MCTDH? [closed]

7 votes
1 answer
149 views

Does PySCF support CAS-SCF calculation?

6 votes
2 answers
192 views

Course on machine learning on application in material science

6 votes
2 answers
107 views

What is the branching space of a conical section?

6 votes
2 answers
176 views

How is MCTDH derived?

4 votes
1 answer
212 views

How to calculate state population from MCTDH?

3 votes
0 answers
56 views

In what kind of system, relativistic effect is non-negligible? [duplicate]

3 votes
0 answers
52 views

Cutoff energy in Quantum ESPRESSO calculation [duplicate]

3 votes
0 answers
768 views

What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid? [closed]

3 votes
0 answers
98 views

Is the 4-index tensor in the coupled cluster code of PySCF stored in memory or on disk? [closed]

3 votes
0 answers
75 views

Error message on MCTDH block relaxation calculation [closed]