Details
| Original language | English |
|---|---|
| Article number | e26555 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 121 |
| Issue number | 7 |
| Early online date | 7 Dec 2020 |
| Publication status | Published - 14 Feb 2021 |
Abstract
To be accepted by the community, the claim that nuclear motion has to be treated classically must be tested for all kinds of phenomena. For the moment we claim that in a quantum chemical calculation, a classical description of nuclear motion is superior to the use of the Schrödinger equation, and investigate how far we get with this statement. In the present paper we address the question what nuclear quantum statistics means in this context. We will show that the Maxwell–Boltzmann velocity distribution evolves quickly in any molecular dynamics simulation and this guarantees the physically correct behavior of molecular systems. Using first-principles molecular dynamics simulations, or more precisely Car–Parrinello molecular dynamics, we investigate what this means for Bose-Einstein condensates and for Cooper pairs. It turns out that our approach can explain all relevant phenomena. As a consequence, we can introduce a deterministic formulation of quantum mechanics and can get rid of all the paradoxa in traditional quantum mechanics. The basic idea is to treat electrons and nuclei differently.
Keywords
- Bose–Einstein condensates, Car–Parrinello molecular dynamics, Cooper pairs, deterministic quantum mechanics, Maxwell–Boltzmann distribution
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: International Journal of Quantum Chemistry, Vol. 121, No. 7, e26555, 14.02.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Deterministic quantum mechanics
T2 - The role of the Maxwell–Boltzmann distribution
AU - Büchel, Ralf C.
AU - Rudolph, Dominik A.
AU - Frank, Irmgard
N1 - Funding Information: This work was partially carried out on the Leibniz Universität Hannover compute cluster, which is funded by the Leibniz Universität Hannover, the Lower Saxony Ministry of Science and Culture (MWK) and the German Research Association (DFG).
PY - 2021/2/14
Y1 - 2021/2/14
N2 - To be accepted by the community, the claim that nuclear motion has to be treated classically must be tested for all kinds of phenomena. For the moment we claim that in a quantum chemical calculation, a classical description of nuclear motion is superior to the use of the Schrödinger equation, and investigate how far we get with this statement. In the present paper we address the question what nuclear quantum statistics means in this context. We will show that the Maxwell–Boltzmann velocity distribution evolves quickly in any molecular dynamics simulation and this guarantees the physically correct behavior of molecular systems. Using first-principles molecular dynamics simulations, or more precisely Car–Parrinello molecular dynamics, we investigate what this means for Bose-Einstein condensates and for Cooper pairs. It turns out that our approach can explain all relevant phenomena. As a consequence, we can introduce a deterministic formulation of quantum mechanics and can get rid of all the paradoxa in traditional quantum mechanics. The basic idea is to treat electrons and nuclei differently.
AB - To be accepted by the community, the claim that nuclear motion has to be treated classically must be tested for all kinds of phenomena. For the moment we claim that in a quantum chemical calculation, a classical description of nuclear motion is superior to the use of the Schrödinger equation, and investigate how far we get with this statement. In the present paper we address the question what nuclear quantum statistics means in this context. We will show that the Maxwell–Boltzmann velocity distribution evolves quickly in any molecular dynamics simulation and this guarantees the physically correct behavior of molecular systems. Using first-principles molecular dynamics simulations, or more precisely Car–Parrinello molecular dynamics, we investigate what this means for Bose-Einstein condensates and for Cooper pairs. It turns out that our approach can explain all relevant phenomena. As a consequence, we can introduce a deterministic formulation of quantum mechanics and can get rid of all the paradoxa in traditional quantum mechanics. The basic idea is to treat electrons and nuclei differently.
KW - Bose–Einstein condensates
KW - Car–Parrinello molecular dynamics
KW - Cooper pairs
KW - deterministic quantum mechanics
KW - Maxwell–Boltzmann distribution
UR - http://www.scopus.com/inward/record.url?scp=85097236117&partnerID=8YFLogxK
U2 - 10.1002/qua.26555
DO - 10.1002/qua.26555
M3 - Article
AN - SCOPUS:85097236117
VL - 121
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 1097-461X
IS - 7
M1 - e26555
ER -