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Does quantum mechanics allow you to simulate chemical reactions in software?
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I'm a software developer interested in learning quantum mechanics to simulate chemistry. I know it's a very difficult topic, so I consider it a long term "someday/maybe" goal, and I’m not sure it's even possible.
I've listened to some video lectures in introductory QM courses like Susskind's and Brant Carlson's youtube videos, and the content so far seems far removed from computing "chemistry" things like electron orbital shapes or bond energies.
Is it possible to simulate the time evolution of something "simple" like the colliding and reacting molecules in: $2H_2 + 0_2 rightarrow 2H_20$? I mean simulate from first principles - pure quantum mechanics without any estimates like "pretend this atom is a mass on a spring", etc.
If it is possible, what is a rough outline of the college courses required to go from point A to B - from intro quantum mechanics to the understanding needed to write code for that simulation? (Maybe it's less about the physics and more about tricky computational techniques of estimating solutions to equations?)
quantum-mechanics computational-physics education software
edited 2 hours ago
Qmechanic♦
97.9k121651056
asked 2 hours ago
Rob N
1967
add a comment |Â
up vote
2
down vote
favorite
I'm a software developer interested in learning quantum mechanics to simulate chemistry. I know it's a very difficult topic, so I consider it a long term "someday/maybe" goal, and I’m not sure it's even possible.
I've listened to some video lectures in introductory QM courses like Susskind's and Brant Carlson's youtube videos, and the content so far seems far removed from computing "chemistry" things like electron orbital shapes or bond energies.
Is it possible to simulate the time evolution of something "simple" like the colliding and reacting molecules in: $2H_2 + 0_2 rightarrow 2H_20$? I mean simulate from first principles - pure quantum mechanics without any estimates like "pretend this atom is a mass on a spring", etc.
If it is possible, what is a rough outline of the college courses required to go from point A to B - from intro quantum mechanics to the understanding needed to write code for that simulation? (Maybe it's less about the physics and more about tricky computational techniques of estimating solutions to equations?)
quantum-mechanics computational-physics education software
edited 2 hours ago
Qmechanic♦
97.9k121651056
asked 2 hours ago
Rob N
1967
1
I have no definitive answer, just an observation that $H_2 O$ from the perspective of "pure QM" would probably be modeled as 13 different bodies interacting (2 protons and 2 electrons for $H_2$ and 1 nucleus and 8 electrons for Oxygen)...when you get 2 of those in there, that's 26 bodies you're looking at. Solving the Schroedinger equation for 26 (coupled) bodies simultaneously even numerically seems very difficult to me.
– enumaris
2 hours ago
People do this, but usually just for approaches along some symmetry directions, I think. That is difficult enough. To do the complete quantum chemistry for all possible approaches (not just straight lines) - I doubt whether that is attempted.
– Pieter
2 hours ago
add a comment |Â
up vote
2
down vote
favorite
up vote
2
down vote
favorite
I'm a software developer interested in learning quantum mechanics to simulate chemistry. I know it's a very difficult topic, so I consider it a long term "someday/maybe" goal, and I’m not sure it's even possible.
I've listened to some video lectures in introductory QM courses like Susskind's and Brant Carlson's youtube videos, and the content so far seems far removed from computing "chemistry" things like electron orbital shapes or bond energies.
Is it possible to simulate the time evolution of something "simple" like the colliding and reacting molecules in: $2H_2 + 0_2 rightarrow 2H_20$? I mean simulate from first principles - pure quantum mechanics without any estimates like "pretend this atom is a mass on a spring", etc.
If it is possible, what is a rough outline of the college courses required to go from point A to B - from intro quantum mechanics to the understanding needed to write code for that simulation? (Maybe it's less about the physics and more about tricky computational techniques of estimating solutions to equations?)
quantum-mechanics computational-physics education software
edited 2 hours ago
Qmechanic♦
97.9k121651056
asked 2 hours ago
Rob N
1967
I'm a software developer interested in learning quantum mechanics to simulate chemistry. I know it's a very difficult topic, so I consider it a long term "someday/maybe" goal, and I’m not sure it's even possible.
I've listened to some video lectures in introductory QM courses like Susskind's and Brant Carlson's youtube videos, and the content so far seems far removed from computing "chemistry" things like electron orbital shapes or bond energies.
Is it possible to simulate the time evolution of something "simple" like the colliding and reacting molecules in: $2H_2 + 0_2 rightarrow 2H_20$? I mean simulate from first principles - pure quantum mechanics without any estimates like "pretend this atom is a mass on a spring", etc.
If it is possible, what is a rough outline of the college courses required to go from point A to B - from intro quantum mechanics to the understanding needed to write code for that simulation? (Maybe it's less about the physics and more about tricky computational techniques of estimating solutions to equations?)
quantum-mechanics computational-physics education software
quantum-mechanics computational-physics education software
edited 2 hours ago
Qmechanic♦
97.9k121651056
asked 2 hours ago
Rob N
1967
edited 2 hours ago
Qmechanic♦
97.9k121651056
asked 2 hours ago
Rob N
1967
edited 2 hours ago
Qmechanic♦
97.9k121651056
edited 2 hours ago
Qmechanic♦
97.9k121651056
edited 2 hours ago
Qmechanic♦
97.9k121651056
97.9k121651056
asked 2 hours ago
Rob N
1967
asked 2 hours ago
Rob N
1967
asked 2 hours ago
Rob N
1967
1967
1
I have no definitive answer, just an observation that $H_2 O$ from the perspective of "pure QM" would probably be modeled as 13 different bodies interacting (2 protons and 2 electrons for $H_2$ and 1 nucleus and 8 electrons for Oxygen)...when you get 2 of those in there, that's 26 bodies you're looking at. Solving the Schroedinger equation for 26 (coupled) bodies simultaneously even numerically seems very difficult to me.
– enumaris
2 hours ago
People do this, but usually just for approaches along some symmetry directions, I think. That is difficult enough. To do the complete quantum chemistry for all possible approaches (not just straight lines) - I doubt whether that is attempted.
– Pieter
2 hours ago
add a comment |Â
1
I have no definitive answer, just an observation that $H_2 O$ from the perspective of "pure QM" would probably be modeled as 13 different bodies interacting (2 protons and 2 electrons for $H_2$ and 1 nucleus and 8 electrons for Oxygen)...when you get 2 of those in there, that's 26 bodies you're looking at. Solving the Schroedinger equation for 26 (coupled) bodies simultaneously even numerically seems very difficult to me.
– enumaris
2 hours ago
People do this, but usually just for approaches along some symmetry directions, I think. That is difficult enough. To do the complete quantum chemistry for all possible approaches (not just straight lines) - I doubt whether that is attempted.
– Pieter
2 hours ago
1
1
I have no definitive answer, just an observation that $H_2 O$ from the perspective of "pure QM" would probably be modeled as 13 different bodies interacting (2 protons and 2 electrons for $H_2$ and 1 nucleus and 8 electrons for Oxygen)...when you get 2 of those in there, that's 26 bodies you're looking at. Solving the Schroedinger equation for 26 (coupled) bodies simultaneously even numerically seems very difficult to me.
– enumaris
2 hours ago
I have no definitive answer, just an observation that $H_2 O$ from the perspective of "pure QM" would probably be modeled as 13 different bodies interacting (2 protons and 2 electrons for $H_2$ and 1 nucleus and 8 electrons for Oxygen)...when you get 2 of those in there, that's 26 bodies you're looking at. Solving the Schroedinger equation for 26 (coupled) bodies simultaneously even numerically seems very difficult to me.
– enumaris
2 hours ago
People do this, but usually just for approaches along some symmetry directions, I think. That is difficult enough. To do the complete quantum chemistry for all possible approaches (not just straight lines) - I doubt whether that is attempted.
– Pieter
2 hours ago
People do this, but usually just for approaches along some symmetry directions, I think. That is difficult enough. To do the complete quantum chemistry for all possible approaches (not just straight lines) - I doubt whether that is attempted.
– Pieter
2 hours ago
add a comment |Â
2 Answers
2
active
oldest
votes
up vote
2
down vote
Yes, this is possible -- I used to study it in undergrad, actually. I would say that the prerequisites are probably a few semesters of quantum mechanics -- enough to learn concepts like Born-Oppenheimer approximations, perturbation theory, and angular momentum theory. A course specifically in atomic and molecular physics would also help.
As you say, and as a comment points out, the computational requirements for exactly solution of the Schrodinger equation for even something comparatively simple can be immense. There's plenty of computational effort on trying to simply this problem, and for something as large as what you propose I doubt you'd see "exact from first principles" treatment; approximations likely enter it to it. (My numerical work in undergrad would take days to run, for reactions like F + H2.)
The key word is "reactive scattering" -- the process of two molecules colliding and then a different configuration emerging. This seems like a decent review paper, if you can access it.
answered 2 hours ago
zeldredge
8,17731925
add a comment |Â
up vote
2
down vote
Yes, it is possible. Working with pure quantum mechanics means you will need to solve the many-body Schrödinger equation, which has no exact solution, so some approximation must be done numerically. Different approaches into solving this equations gave birth to different numerical methods, and some methods are more efficient for solving specific problems, like the one you mentioned.
You may want to look for the terms: Ab initio, First Principles methods, computational chemistry, Density Functional Theory. I have even seen some dedicated courses on youtube.
Some popular softwares used in this field are: Gaussian, VASP, GAMESS, DMol, Quantum Espresso.
answered 2 hours ago
user190081
26310
add a comment |Â
2 Answers
2
active
oldest
votes
2 Answers
2
active
oldest
votes
active
oldest
votes
active
oldest
votes
up vote
2
down vote
Yes, this is possible -- I used to study it in undergrad, actually. I would say that the prerequisites are probably a few semesters of quantum mechanics -- enough to learn concepts like Born-Oppenheimer approximations, perturbation theory, and angular momentum theory. A course specifically in atomic and molecular physics would also help.
As you say, and as a comment points out, the computational requirements for exactly solution of the Schrodinger equation for even something comparatively simple can be immense. There's plenty of computational effort on trying to simply this problem, and for something as large as what you propose I doubt you'd see "exact from first principles" treatment; approximations likely enter it to it. (My numerical work in undergrad would take days to run, for reactions like F + H2.)
The key word is "reactive scattering" -- the process of two molecules colliding and then a different configuration emerging. This seems like a decent review paper, if you can access it.
answered 2 hours ago
zeldredge
8,17731925
add a comment |Â
up vote
2
down vote
Yes, this is possible -- I used to study it in undergrad, actually. I would say that the prerequisites are probably a few semesters of quantum mechanics -- enough to learn concepts like Born-Oppenheimer approximations, perturbation theory, and angular momentum theory. A course specifically in atomic and molecular physics would also help.
As you say, and as a comment points out, the computational requirements for exactly solution of the Schrodinger equation for even something comparatively simple can be immense. There's plenty of computational effort on trying to simply this problem, and for something as large as what you propose I doubt you'd see "exact from first principles" treatment; approximations likely enter it to it. (My numerical work in undergrad would take days to run, for reactions like F + H2.)
The key word is "reactive scattering" -- the process of two molecules colliding and then a different configuration emerging. This seems like a decent review paper, if you can access it.
answered 2 hours ago
zeldredge
8,17731925
add a comment |Â
up vote
2
down vote
up vote
2
down vote
Yes, this is possible -- I used to study it in undergrad, actually. I would say that the prerequisites are probably a few semesters of quantum mechanics -- enough to learn concepts like Born-Oppenheimer approximations, perturbation theory, and angular momentum theory. A course specifically in atomic and molecular physics would also help.
As you say, and as a comment points out, the computational requirements for exactly solution of the Schrodinger equation for even something comparatively simple can be immense. There's plenty of computational effort on trying to simply this problem, and for something as large as what you propose I doubt you'd see "exact from first principles" treatment; approximations likely enter it to it. (My numerical work in undergrad would take days to run, for reactions like F + H2.)
The key word is "reactive scattering" -- the process of two molecules colliding and then a different configuration emerging. This seems like a decent review paper, if you can access it.
answered 2 hours ago
zeldredge
8,17731925
Yes, this is possible -- I used to study it in undergrad, actually. I would say that the prerequisites are probably a few semesters of quantum mechanics -- enough to learn concepts like Born-Oppenheimer approximations, perturbation theory, and angular momentum theory. A course specifically in atomic and molecular physics would also help.
As you say, and as a comment points out, the computational requirements for exactly solution of the Schrodinger equation for even something comparatively simple can be immense. There's plenty of computational effort on trying to simply this problem, and for something as large as what you propose I doubt you'd see "exact from first principles" treatment; approximations likely enter it to it. (My numerical work in undergrad would take days to run, for reactions like F + H2.)
The key word is "reactive scattering" -- the process of two molecules colliding and then a different configuration emerging. This seems like a decent review paper, if you can access it.
answered 2 hours ago
zeldredge
8,17731925
edited 2 hours ago
answered 2 hours ago
zeldredge
8,17731925
answered 2 hours ago
zeldredge
8,17731925
answered 2 hours ago
zeldredge
8,17731925
8,17731925
add a comment |Â
add a comment |Â
up vote
2
down vote
Yes, it is possible. Working with pure quantum mechanics means you will need to solve the many-body Schrödinger equation, which has no exact solution, so some approximation must be done numerically. Different approaches into solving this equations gave birth to different numerical methods, and some methods are more efficient for solving specific problems, like the one you mentioned.
You may want to look for the terms: Ab initio, First Principles methods, computational chemistry, Density Functional Theory. I have even seen some dedicated courses on youtube.
Some popular softwares used in this field are: Gaussian, VASP, GAMESS, DMol, Quantum Espresso.
answered 2 hours ago
user190081
26310
add a comment |Â
up vote
2
down vote
Yes, it is possible. Working with pure quantum mechanics means you will need to solve the many-body Schrödinger equation, which has no exact solution, so some approximation must be done numerically. Different approaches into solving this equations gave birth to different numerical methods, and some methods are more efficient for solving specific problems, like the one you mentioned.
You may want to look for the terms: Ab initio, First Principles methods, computational chemistry, Density Functional Theory. I have even seen some dedicated courses on youtube.
Some popular softwares used in this field are: Gaussian, VASP, GAMESS, DMol, Quantum Espresso.
answered 2 hours ago
user190081
26310
add a comment |Â
up vote
2
down vote
up vote
2
down vote
Yes, it is possible. Working with pure quantum mechanics means you will need to solve the many-body Schrödinger equation, which has no exact solution, so some approximation must be done numerically. Different approaches into solving this equations gave birth to different numerical methods, and some methods are more efficient for solving specific problems, like the one you mentioned.
You may want to look for the terms: Ab initio, First Principles methods, computational chemistry, Density Functional Theory. I have even seen some dedicated courses on youtube.
Some popular softwares used in this field are: Gaussian, VASP, GAMESS, DMol, Quantum Espresso.
answered 2 hours ago
user190081
26310
Yes, it is possible. Working with pure quantum mechanics means you will need to solve the many-body Schrödinger equation, which has no exact solution, so some approximation must be done numerically. Different approaches into solving this equations gave birth to different numerical methods, and some methods are more efficient for solving specific problems, like the one you mentioned.
You may want to look for the terms: Ab initio, First Principles methods, computational chemistry, Density Functional Theory. I have even seen some dedicated courses on youtube.
Some popular softwares used in this field are: Gaussian, VASP, GAMESS, DMol, Quantum Espresso.
answered 2 hours ago
user190081
26310
answered 2 hours ago
user190081
26310
answered 2 hours ago
user190081
26310
answered 2 hours ago
user190081
26310
26310
add a comment |Â
add a comment |Â
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1
I have no definitive answer, just an observation that $H_2 O$ from the perspective of "pure QM" would probably be modeled as 13 different bodies interacting (2 protons and 2 electrons for $H_2$ and 1 nucleus and 8 electrons for Oxygen)...when you get 2 of those in there, that's 26 bodies you're looking at. Solving the Schroedinger equation for 26 (coupled) bodies simultaneously even numerically seems very difficult to me.
– enumaris
2 hours ago
People do this, but usually just for approaches along some symmetry directions, I think. That is difficult enough. To do the complete quantum chemistry for all possible approaches (not just straight lines) - I doubt whether that is attempted.
– Pieter
2 hours ago