We study one-dimensional (1D) models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which computationally resembles a ladder, with the electrons living on one leg and the nuclei on the other. To simulate density-matrix renormalization group efficiently with this system, a three-site algorithm has been implemented. We also use a compression method to treat the long-range interactions between charged particles. We find that 1D diatomic molecules with spin-1/2 nuclei in the spin triplet state will unbind when the mass of the nuclei reduces to only a few times larger than the electron mass, while the molecule with nuclei in the singlet state always binds.We study one-dimensional (1D) models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which computationally resembles a ladder, with the electrons living on one leg and the nuclei on the other. To simulate density-matrix renormalization group efficiently with this system, a three-site algorithm has been implemented. We also use a compression method to treat the long-range interactions between charged particles. We find that 1D diatomic molecules with spin-1/2 nuclei in the spin triplet state will unbind when the mass of the nuclei reduces to only a few times larger than the electron mass, while the molecule with nuclei in the singlet state always binds.

arXiv:1809.05808Physical Review AFeb 21, 20197 citations

On a rudimentary many-electron model

Mojmír Tomášek

Physics Letters AMar 1, 19684 citations

An Algebraic Approach to the Many-Electron Problem

Jaroslav Zamastil, Tereza Uhlířová

SpringerBriefs in physicsJan 1, 20250 citations

More Than One Electron

P. Strange

With the exception of the latter half of chapter 6 we have, up to this point, been discussing single-particle quantum mechanics. This is easy (although you may not think so). One can certainly gain a lot of insight and understanding from a single-particle theory. However, in real life there are very few (no) situations in physics in which a single-particle theory is able to paint the whole picture. Any real physical process involves the interaction of many particles. In fact even that is a vast simplification. Really any physical process involves the interaction of all particles. Even the gravitational attraction due to an electron at the other end of the universe is felt by an electron on earth. To describe all particles in a calculation is, of course, absurd. You would have to include the particles of the paper you are writing the calculation down on and the particles in your brain thinking about the many-body problem. However, many-body theory on a more limited scale is feasible. In this chapter we discuss two ways of going beyond the one-electron approximation. Actually, we are not going very far beyond the one-electron approximation and you will see what is meant by that soon. This chapter is essentially divided into two halves.With the exception of the latter half of chapter 6 we have, up to this point, been discussing single-particle quantum mechanics. This is easy (although you may not think so). One can certainly gain a lot of insight and understanding from a single-particle theory. However, in real life there are very few (no) situations in physics in which a single-particle theory is able to paint the whole picture. Any real physical process involves the interaction of many particles. In fact even that is a vast simplification. Really any physical process involves the interaction of all particles. Even the gravitational attraction due to an electron at the other end of the universe is felt by an electron on earth. To describe all particles in a calculation is, of course, absurd. You would have to include the particles of the paper you are writing the calculation down on and the particles in your brain thinking about the many-body problem. However, many-body theory on a more limited scale is feasible. In this chapter we discuss two ways of going beyond the one-electron approximation. Actually, we are not going very far beyond the one-electron approximation and you will see what is meant by that soon. This chapter is essentially divided into two halves.

Cambridge University Press eBooksSep 17, 19980 citations

Theory and two-electron systems

G. A. Gallup

Jul 1, 20020 citations

Cumulant expansion of the retarded one-electron Green function

Joshua J. Kas, John J. Rehr, Lucia Reining

The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the $GW$ approximation. However, the expansion is not generally valid, as current implementations ignore terms that mix particle and hole states and lead to partial occupation numbers of one-electron states. These limitations are corrected here using a cumulant expansion of the retarded one-electron Green's function that includes both particle and hole contributions. The approach provides a consistent framework that improves on the $GW$ approximation to the spectral function without additional computational effort. The method is illustrated with results for the homogeneous electron gas and comparisons to experiment and other methods.The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the $GW$ approximation. However, the expansion is not generally valid, as current implementations ignore terms that mix particle and hole states and lead to partial occupation numbers of one-electron states. These limitations are corrected here using a cumulant expansion of the retarded one-electron Green's function that includes both particle and hole contributions. The approach provides a consistent framework that improves on the $GW$ approximation to the spectral function without additional computational effort. The method is illustrated with results for the homogeneous electron gas and comparisons to experiment and other methods.

Physical Review BAug 11, 2014106 citations

The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the

GW

approximation. However, the expansion is not generally valid, as current implementations ignore terms that mix particle and hole states and lead to partial occupation numbers of one-electron states. These limitations are corrected here using a cumulant expansion of the retarded one-electron Green's function that includes both particle and hole contributions. The approach provides a consistent framework that improves on the

GW

approximation to the spectral function without additional computational effort. The method is illustrated with results for the homogeneous electron gas and comparisons to experiment and other methods.