Linked Questions
11 questions linked to/from How accurate are the most accurate calculations?
19
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2
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State of the art in computational materials design
With the advent of more computational power than ever in the recent years, interest in in silico design of interesting compounds has grown as well. I am wondering about the state of the art for the ...
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10
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3
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371
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Electronic structure calculations without SCF?
Is there an ab-initio calculation of electronic structure that does not involve self-consistent iteration?
What I mean by self-consistent iteration is the iteration to solve the equation
$$
\mathbf{y} ...
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22
votes
2
answers
394
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What are the great unsolved questions in Matter Modeling?
This is inspired from an amazingly successful question on Operations Research Stack Exchange: What are the great unsolved problems in operations research?
Wikipedia has some huge lists of:
Unsolved ...
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9
votes
3
answers
736
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For which elements should I include spin orbit coupling in Quantum ESPRESSO?
I'm trying to study a Yb-Ge-Sb compound and would like to include spin-orbit coupling (SOC). In Quantum ESPRESSO, this is done by including the following tags in the ...
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17
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1
answer
796
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Deep Neural Networks: Are they able to provide insights for the many-electron problem or DFT?
The solution of the many-electron Schrodinger equation is the key to understand the properties of matter. However, it is notorious due to the exponential wall (for example, see section II (C) of ...
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12
votes
1
answer
480
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Are there examples of ab initio predictions on small molecules without the "major approximations"?
In most textbooks the precise Schrödinger euqation of a molecule is given (and the "beautiful thing" stops here), then born oppenheimer approximation is made, then layers of other ...
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9
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1
answer
460
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High precision helium energy
In the paper "High Precision Theory of Atomic Helium", Drake lists the then best-known ground state energy of the Schrödinger equation for helium to 22 digits as:
$$\lambda_0 \approx -2....
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13
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1
answer
165
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Are nuclear ab-initio methods related to materials ab-initio methods?
I just read this synopsis in Physics where scientists used first-principles nuclear physics calculations to predict the stability of 700 isotopes up to iron.
I didn't know that this was possible, ...
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12
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1
answer
165
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Why are condensed matter predictions considered on par with experiment, while structural biology modeling receives more skepticism?
I have two main modeling research lines: one related to structural biology (including rational drug design, de novo design, polymorphism, etc.) and the other one related to condensed matter (...
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7
votes
1
answer
90
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High accuracy energy methods, are they worth it?
I'm trying to figure out for myself the necessity of high-accuracy compound methods for energy like W1 or Gn families. I'm learning computational chemistry by myself and sometimes lack systematical ...
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4
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0
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71
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What are the some other ways to handle BSSE rather than counterpoise correction and using larger basis sets? [closed]
What one can do to eliminate basis set superposition error (BSSE) if there is no chance to use larger basis sets or counterpoise correction.
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