Diamagnetic susceptibility from a nonadiabatic path-integral simulation of few-electron systems
Tolvanen, A., Tiihonen, J., & Rantala, T. T. (2022). Diamagnetic susceptibility from a nonadiabatic path-integral simulation of few-electron systems. Physical Review A, 105(2), Article 022816. https://doi.org/10.1103/PhysRevA.105.022816
Julkaistu sarjassa
Physical Review APäivämäärä
2022Tekijänoikeudet
© 2022 American Physical Society
Diamagnetism is the response of dynamical compositions of charged particles, electrons, and nuclei, to an incident magnetic field. In this paper, we study how the finite temperature and finite nuclear masses affect the diamagnetic susceptibilities of selected small atoms and molecules, as limiting cases of dilute gas. We use nonrelativistic path-integral Monte Carlo simulation (PIMC), where both electrons and nuclei are treated on equal footing at finite temperatures in sampling exact Coulomb pair density matrices. The PIMC estimator of diamagnetic susceptibility has been briefly introduced in Ceperley [D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995)], but here we present a comprehensive derivation, discussion of practical effects, and proof-of-concept results for selected few-body Coulomb systems. Our results are in perfect agreement with high-accuracy literature references, where available, but also demonstrate additional thermal effects of the diamagnetic response of low-mass systems.
...
![showless](/themes/JYX2//images/showless.png)
![showmore](/themes/JYX2//images/showmore.png)
Julkaisija
American Physical Society (APS)ISSN Hae Julkaisufoorumista
2469-9926Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/118909674
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Lisätietoja rahoituksesta
The authors wish to acknowledge CSC-IT Center for Science, Finland, for computational resources.Lisenssi
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Signatures and characterization of dominating Kerr nonlinearity between two driven systems with application to a suspended magnetic beam
Sokolov, Andrii M.; Heikkilä, Tero T. (American Physical Society (APS), 2024)We consider a model of two harmonically driven damped harmonic oscillators that are coupled linearly and with a cross-Kerr coupling. We show how to distinguish this combination of coupling types from the case where a ... -
GPAW : An open Python package for electronic structure calculations
Mortensen, Jens Jørgen; Larsen, Ask Hjorth; Kuisma, Mikael; Ivanov, Aleksei V.; Taghizadeh, Alireza; Peterson, Andrew; Haldar, Anubhab; Dohn, Asmus Ougaard; Schäfer, Christian; Jónsson, Elvar Örn; Hermes, Eric D.; Nilsson, Fredrik Andreas; Kastlunger, Georg; Levi, Gianluca; Jónsson, Hannes; Häkkinen, Hannu; Fojt, Jakub; Kangsabanik, Jiban; Sødequist, Joachim; Lehtomäki, Jouko; Heske, Julian; Enkovaara, Jussi; Winther, Kirsten Trøstrup; Dulak, Marcin; Melander, Marko M.; Ovesen, Martin; Louhivuori, Martti; Walter, Michael; Gjerding, Morten; Lopez-Acevedo, Olga; Erhart, Paul; Warmbier, Robert; Würdemann, Rolf; Kaappa, Sami; Latini, Simone; Boland, Tara Maria; Bligaard, Thomas; Skovhus, Thorbjørn; Susi, Toma; Maxson, Tristan; Rossi, Tuomas; Chen, Xi; Schmerwitz, Yorick Leonard A.; Schiøtz, Jakob; Olsen, Thomas; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer (American Institute of Physics, 2024)We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using ... -
Fast Green’s Function Method for Ultrafast Electron-Boson Dynamics
Karlsson, Daniel; van Leeuwen, Robert; Pavlyukh, Yaroslav; Perfetto, Enrico; Stefanucci, Gianluca (American Physical Society (APS), 2021)The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, and it gives rise to a plethora of physical phenomena experimentally accessible ... -
Time-linear scaling nonequilibrium Green's function methods for real-time simulations of interacting electrons and bosons. I : Formalism
Pavlyukh, Y.; Perfetto, E.; Karlsson, Daniel; van Leeuwen, Robert; Stefanucci, G. (American Physical Society (APS), 2022)Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium ... -
Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II : Dynamics of polarons and doublons
Pavlyukh, Y.; Perfetto, E.; Karlsson, Daniel; van Leeuwen, Robert; Stefanucci, G. (American Physical Society (APS), 2022)Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA+ODE scheme developed in Pavlyukh et al. [Phys. Rev. B 105, 125134 (2022)]. We focus on the set of parameters ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.