RE: WSCI: Just how ab initio is ab initio quantum chemistry?
>. and the theories are held together by bailing wire >and bubblegum. (Actually, "bailing wire . . ." is how I put it. That's an >Americanism, I believe. I am not sure how the Brits say it.) > >- Jed "held together with sticks and string." 8-) Grimer
RE: WSCI: Just how ab initio is ab initio quantum chemistry?
Michael Foster writes: > This is a trend in the sciences in general, but I find it particularly > annoying in chemistry. You have a trend toward computerizing > everything. Hence, you get chemistry without chemicals, botany > without flowers . . . Yes, this is deplorable. > Yes, no doubt this fine fellow is a little concerned with how "ab initio" > things are in his little world. First, he tells us how quantum mechanics > is the most successful theory in the history of science, a statement I > would argue with. Then we are treated to his bleatings as how it > doesn't really work, sort of. I do not understand the technical details, but my sense is that he is trying to pull the theory down a few notches, but as an insider he has to watch his words. It reminds me of when Dyson tried to introduce Feynman's theories to Oppenheimer, who was very upset, and kept heckling him unpleasantly. Dyson had to portray this as nothing really new, just another expression of the conventional. By mainstream standards, this essay was breath of fresh air. It is nice to see someone admit theory has its limits, and that electron shells may be a mere convenience, without any actual physical reality. (They may be real after all, but the point is, shells along with many other theoretical constructs are justified mainly because they are convenient. And why not?) > The failure of ab initio quantum chemistry to predict such diverse and > important things as the effects of catalysts, the behavior of rare earth > elements, the existence and behavior of electrides, the quantum yield of > dye chromophores and so on really calls into question the whole damn > field. I did not realize it had so many deficiencies. However, none of this is a problem if only theory is considered a useful tool, and not an end in itself or a quasi-religion. It is clear why people want ab initio theories, and unifying theories. They are compact, and useful even when they do not quite work right. As long as you know where the limitations and gaps are, you are safe. But some people crave ab initio theory as an end in itself. They hope to divorce knowledge from experiments and observations, to make some sort of ultimate Theory of Everything. They want to play God, or be God, it seems. Why? It does not seem like a practical goal, or even a desirable one. Why does it upset people that we must depend partly on well established observations that have no underlying theoretical basis? What harm can that cause? As long as it works, who cares? As I mentioned, one of Kuhn's main hypotheses is that there are always gaps and leaks and unexplained problems, and every theory must eventually crumble. Theory is a useful guide and a starting point. This notion upsets physicists to no end, but most scientists I know personally are biologists and electrochemists, and they take it for granted. Martin Fleischmann says that whenever you hear people talking about some branch of chemistry or physics being a closed book, you can bet that particular field is about to erupt in controversy, and the theories are held together by bailing wire and bubblegum. (Actually, "bailing wire . . ." is how I put it. That's an Americanism, I believe. I am not sure how the Brits say it.) - Jed
RE: WSCI: Just how ab initio is ab initio quantum chemistry?
Hi Michael, You may be pleased to know that I find your "little rant on computational chemistry and the excessive application of quantum theory and computers in chemistry" very interesting indeed. 8-) Frank Grimer At 07:35 pm 22-07-04 -0400, you wrote: > >Hello Keith, > >I rather doubt that anyone on this list will have any interest in my little rant on >computational chemistry and the excessive application of quantum theory and computers >in chemistry, but you asked for it. > >This is a trend in the sciences in general, but I find it particularly annoying in >chemistry. You have a trend toward computerizing everything. Hence, you get >chemistry without chemicals, botany without flowers and students graduating in >various scientific disciplines with no real knowledge of their subject. > >Yes, no doubt this fine fellow is a little concerned with how "ab initio" things are >in his little world. First, he tells us how quantum mechanics is the most successful >theory in the history of science, a statement I would argue with. Then we are >treated to his bleatings as how it doesn't really work, sort of. > >The failure of ab initio quantum chemistry to predict such diverse and important >things as the effects of catalysts, the behavior of rare earth elements, the >existence and behavior of electrides, the quantum yield of dye chromophores and so on >really calls into question the whole damn field. And getting back to my original >statement, why am I, as a California tax payer, paying this guy to wonder about it, >when he could be doing something useful? You know, he could be doing something like >teaching real chemistry. Is this a boring subject or what? > >M. > >Original Message=== > >You should elaborate. I skimmed the first article, and although it >seemed a bit obtuse, it did attempt to address a serious question; >just how good is the current quantum theory at explaining the nature >of the periodic table. Every time I have ventured down that road, >I've felt like an ancient astronomer calculating epicycles for the >planets. It's heartening to find the author struggling a bit as well. >It follows on nicely from that ancient article of Mendeleev's I >posted yesterday, > >http://www.rexresearch.com/ether/mendelev.htm > >Anyway, even if you think the article is total bunk ( fair enough ), >given the use to which most taxpayer money is put, I'd say >it's well enough spent. > >K. > >___ >Join Excite! - http://www.excite.com >The most personalized portal on the Web! > >
RE: WSCI: Just how ab initio is ab initio quantum chemistry?
Spurred on by your reply, Keith, I thought I would actually read the first article myself. I found it extremely valuable in that it demonstrates the bankruptcy of a reductionist approach to physics. People who believe they can understand the world by reducing it to its ultimate parts are crackers. As anyone who has ever applied statistical techniques such as multifactor analysis of variance to research knows full well, the more main factors one considers, the more the interaction terms come into view. By destroying the interaction terms the item under investigation is completely denatured. One might as well try to understand a cup of tea by analysing it down into its atomic components. As for the trumpeted "success" of quantum mechanics, as Koestler pointed out in his classic work, The Sleepwalkers, the Ptolemaic system with its numerous epicycles was a far better fit to the empirical facts than the first stumbling attempts at a heliocentric theory. Even the much lauded Galileo found it impossible to throw off the Ptolemaic yoke entirely. = For it must be remembered that the system which Galileo advocated was the orthodox Copernican system, designed by the Canon himself, nearly a century before Kepler threw out the epicycles and transformed the abstruse paper-construction into a workable mechanical model. Incapable of acknowledging that any of his contemporaries had a share in the progress of astronomy, Galileo blindly and indeed suicidally ignored Kepler's work to the end, persisting in the futile attempt to bludgeon the world into accepting a Ferris wheel with forty- eight epicycles as 'rigorously demonstrated' physical reality. == I feel sure that Ptolemaists would feel very much at home with modern QM. Frank Grimer At 01:52 pm 22-07-04 -0400, you wrote: >Hi Michael. > >You should elaborate. I skimmed the first article, and although it >seemed a bit obtuse, it did attempt to address a serious question; >just how good is the current quantum theory at explaining the nature >of the periodic table. Every time I have ventured down that road, >I've felt like an ancient astronomer calculating epicycles for the >planets. It's heartening to find the author struggling a bit as well. >It follows on nicely from that ancient article of Mendeleev's I >posted yesterday, > >http://www.rexresearch.com/ether/mendelev.htm > >Anyway, even if you think the article is total bunk ( fair enough ), >given the use to which most taxpayer money is put, I'd say >it's well enough spent. > >K. > >-Original Message- >From: Michael Foster [mailto:[EMAIL PROTECTED] >Sent: Thursday, July 22, 2004 12:49 PM >To: [EMAIL PROTECTED] >Subject: RE: WSCI: Just how ab initio is ab initio quantum chemistry? > > > >And just think, hard working tax payers are paying this guy's salary. > >M. > >___ >Join Excite! - http://www.excite.com >The most personalized portal on the Web! > > >
RE: WSCI: Just how ab initio is ab initio quantum chemistry?
Hello Keith, I rather doubt that anyone on this list will have any interest in my little rant on computational chemistry and the excessive application of quantum theory and computers in chemistry, but you asked for it. This is a trend in the sciences in general, but I find it particularly annoying in chemistry. You have a trend toward computerizing everything. Hence, you get chemistry without chemicals, botany without flowers and students graduating in various scientific disciplines with no real knowledge of their subject. Yes, no doubt this fine fellow is a little concerned with how "ab initio" things are in his little world. First, he tells us how quantum mechanics is the most successful theory in the history of science, a statement I would argue with. Then we are treated to his bleatings as how it doesn't really work, sort of. The failure of ab initio quantum chemistry to predict such diverse and important things as the effects of catalysts, the behavior of rare earth elements, the existence and behavior of electrides, the quantum yield of dye chromophores and so on really calls into question the whole damn field. And getting back to my original statement, why am I, as a Califoria tax payer, paying this guy to wonder about it, when he could be doing something useful? You know, he could be doing something like teaching real chemistry. Is this a boring subject or what? M. Original Message=== You should elaborate. I skimmed the first article, and although it seemed a bit obtuse, it did attempt to address a serious question; just how good is the current quantum theory at explaining the nature of the periodic table. Every time I have ventured down that road, I've felt like an ancient astronomer calculating epicycles for the planets. It's heartening to find the author struggling a bit as well. It follows on nicely from that ancient article of Mendeleev's I posted yesterday, http://www.rexresearch.com/ether/mendelev.htm Anyway, even if you think the article is total bunk ( fair enough ), given the use to which most taxpayer money is put, I'd say it's well enough spent. K. ___ Join Excite! - http://www.excite.com The most personalized portal on the Web!
RE: WSCI: Just how ab initio is ab initio quantum chemistry?
Hi Michael. You should elaborate. I skimmed the first article, and although it seemed a bit obtuse, it did attempt to address a serious question; just how good is the current quantum theory at explaining the nature of the periodic table. Every time I have ventured down that road, I've felt like an ancient astronomer calculating epicycles for the planets. It's heartening to find the author struggling a bit as well. It follows on nicely from that ancient article of Mendeleev's I posted yesterday, http://www.rexresearch.com/ether/mendelev.htm Anyway, even if you think the article is total bunk ( fair enough ), given the use to which most taxpayer money is put, I'd say it's well enough spent. K. -Original Message- From: Michael Foster [mailto:[EMAIL PROTECTED] Sent: Thursday, July 22, 2004 12:49 PM To: [EMAIL PROTECTED] Subject: RE: WSCI: Just how ab initio is ab initio quantum chemistry? And just think, hard working tax payers are paying this guy's salary. M. ___ Join Excite! - http://www.excite.com The most personalized portal on the Web!
RE: WSCI: Just how ab initio is ab initio quantum chemistry?
And just think, hard working tax payers are paying this guy's salary. M. ___ Join Excite! - http://www.excite.com The most personalized portal on the Web!
