Paulie Bao
  • Member for 1 year, 8 months
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2 answers
25 votes
2k views
7 bookmarks
What are the "smart algorithms" applied to solve the "curse of dimensionality"?
3 answers
20 votes
289 views
3 bookmarks
What is the largest system that has been studied by the coupled cluster method?
3 answers
19 votes
353 views
2 bookmarks
How to incorporate the effect of spin-orbit coupling in electronic structure calculation
3 answers
17 votes
2k views
3 bookmarks
What does “strongly correlated” mean?
6 answers
17 votes
370 views
1 bookmarks
What are the applications of chemical graph theory?
2 answers
16 votes
243 views
5 bookmarks
Is there any good review paper on the density matrix renormalization group (DMRG) method?
2 answers
15 votes
121 views
What is the largest system for which vibrationally resolved electronic spectra have been simulated using ML-MCTDH?
1 answers
14 votes
103 views
How to model phase transitions at critical regions in a magnetic system?
1 answers
13 votes
353 views
7 bookmarks
Is Heisenberg model or in its simplier form Ising model a good approximation to study magnetic systems?
2 answers
12 votes
88 views
What are properties of interest for energy storage materials?
2 answers
11 votes
452 views
1 bookmarks
Analytic gradient for DLPNO-CCSD
2 answers
11 votes
170 views
1 bookmarks
What is the mathematical condition that ensure that the self-consistent field (SCF) procedure must converge?
1 answers
10 votes
149 views
3 bookmarks
What novel drugs are developed via CADD?
0 answers
10 votes
73 views
2 bookmarks
What are the methods of modeling Jahn-Teller effects in a solid-state material?
1 answers
9 votes
149 views
How to construct the single particle function (SPF) basis in MCTDH?
2 answers
9 votes
439 views
1 bookmarks
What are the advantages of plane wave basis?
0 answers
9 votes
94 views
Is there any literature that systematically analyzes current quantum chemistry algorithms using Big O notation for time and memory cost?
1 answers
8 votes
143 views
How is the Bloch equation derived?
0 answers
7 votes
47 views
How to calculate electronic circular dichroism (ECD) spectra from MCTDH?
1 answers
7 votes
44 views
Does PySCF support CAS-SCF calculation?
2 answers
6 votes
148 views
How is MCTDH derived?
1 answers
5 votes
135 views
How to calculate state population from MCTDH?
0 answers
3 votes
54 views
What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid?
0 answers
3 votes
46 views
Cutoff energy in Quantum ESPRESSO calculation
0 answers
3 votes
53 views
In what kind of system, relativistic effect is non-negligible?