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PairDiag: An exact diagonalization program for solving general pairing Hamiltonians
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Physics.ORCID iD: 0000-0001-5110-4115
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Physics.ORCID iD: 0000-0002-1406-5695
2021 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 259, article id 107349Article in journal (Refereed) Published
Abstract [en]

We present a program for solving exactly the general pairing Hamiltonian based on diagonalization. The program generates the seniority-zero shell-model-like basis vectors via the ‘01’ inversion algorithm. The Hamiltonian matrix is constructed in this seniority-zero space. The program evaluates all non-zero elements of the Hamiltonian matrix “on the fly” using the scattering operator and a search algorithm. The matrix is diagonalized by using the iterative Lanczos algorithm. The OpenMP parallel program thus developed, PairDiag, can efficiently calculate the ground-state eigenvalue and eigenvector of the general pairing Hamiltonian for both the even-mass and the odd-mass system. The program is packaged in a Fortran module, which makes it easy to use the program to replace the BCS approximation in standard self-consistent mean field calculations. For systems with dimension around 108, the calculation can be done within hours on standard desktop computers. Program summary: Program Title: PairDiag. Program Files doi: http://dx.doi.org/10.17632/dzzspfszsh.1 Licensing provisions: CC by NC 3.0. Programming language: Fortran 95. Nature of problem: The numerically exact solution of general pairing Hamiltonian can be solved by diagonalization in configuration spaces of fixed seniority. Solution method: The program constructs the seniority-zero space by the ‘01’ inversion algorithm, and diagonalizes the general pairing Hamiltonian by the Lanczos plus QR algorithm. Restrictions: The total number of orbits involved must be less than 63, and the dimension that can be calculated is restricted by the local RAM condition. 

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 259, article id 107349
Keywords [en]
Diagonalization, General pairing Hamiltonian, Lanczos algorithm, Application programming interfaces (API), Eigenvalues and eigenfunctions, FORTRAN (programming language), Ground state, Iterative methods, Personal computers, Configuration space, Exact diagonalization, Hamiltonian matrix, Inversion algorithm, Scattering operators, Search Algorithms, Self-consistent mean field, Hamiltonians
National Category
Computational Mathematics
Identifiers
URN: urn:nbn:se:kth:diva-273999DOI: 10.1016/j.cpc.2020.107349ISI: 000599925900005Scopus ID: 2-s2.0-85084210414OAI: oai:DiVA.org:kth-273999DiVA, id: diva2:1449041
Note

QC 20250303

Available from: 2020-06-29 Created: 2020-06-29 Last updated: 2025-03-03Bibliographically approved
In thesis
1. Experimental Studies of the Neutron Deficient Atomic Nuclei 88Ru and 87Tc, and the Diagonalization of the General Pairing Hamiltonian
Open this publication in new window or tab >>Experimental Studies of the Neutron Deficient Atomic Nuclei 88Ru and 87Tc, and the Diagonalization of the General Pairing Hamiltonian
2021 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This doctoral thesis consists of two parts: the experimental study of the neutron-deficient atomic nuclei 88Ru and 87Tc, and the computational study on the diagonalization of general pairing Hamiltonian. In the first part, which constitutes the main content of the thesis, the low-lying excited states in the N = Z nucleus 88Ru and N = Z + 1 nucleus 87Tc were studied via fusion-evaporation reactions induced by 115 MeV 36 Ar ions bombarding6 mg/cm 2 thick metallic 54 Fe target foils at the Grand Accélérateur Nationald’Ions Lourds (GANIL), Caen, France. The prompt γγ-neutron and charged-particle coincidences from the de-excitation of the reactions were measured by the AGATA γ-ray spectrometer coupled to the auxiliary NEDA, Neutron Wall, and DIAMANT detector arrays. The results for 88 Ru confirmed and extended the previous level scheme to a tentative (14+) state. The constructed level structure exhibits a moderately deformed rotational behavior but shows a band crossing at a significantly higher rotational frequency compared with neighboring nuclei with N > Z. Such band crossings are associated with quasiparticle alignment within the standard isovector pairing scheme. The observation of a “delayed” rotation alignment in the deformed N = Znucleus is consistent with theoretical predictions related to the existence of strong isoscalar neutron-proton pair condensate. The yrast band in 87 Tc from the (9/2+) state to the (33/2+) state was established based on six mutually coincident γ-ray transitions. The constructed yrast band exhibits a sharp backbending at ~ω ≈ 0.50 MeV. In the odd-A isotonic chains around N = 44, approaching the N = Z line, the observed decrease in alignment frequency and increase in alignment sharpness were proposed as an effect of the enhanced isoscalar neutron-proton interactions. In addition to the yrast band in 87 Tc, six new mutually coincident γ-ray transitions were identified by comparing the γ-ray intensities in the spectra gated under different reaction channel selection conditions. The constructed level scheme was compared with shell model and TRS calculations. The results indicate that these low-lying states exhibit spherical behavior different from the previously identified oblate yrast band, and the band might be built on a (7/2 +1 ) ground state.

In the second part, an OpenMP parallel Fortran program, PairDiag, for the diagonalization of the general pairing Hamiltonian in deformed systems was developed. In the program, the ‘01’ inversion algorithm is used to generate the seniority-zero basis vectors; all the non-zero Hamiltonian matrix elements are evaluated “on the fly” by the scattering operators and a search algorithm; the matrix diagonalization is achieved by the Lanczos + QR algorithm. The PairDiag program is packaged in a Fortran module and can be easily used to replace the BCS approximation in other nuclear structure programs.

Abstract [sv]

Denna doktorsavhandling består av två delar: experimentella studier av de neutronfattiga atomkärnorna 8844Ru44 och 8743Tc44 och en beräkningsstudie av diagonalisering av Hamiltonfunktionen för parväxelverkan i ett mångkropparssystem. I denförsta delen, som utgör avhandlingens huvudsakliga innehåll, har de lägsta energitillstånden i kärnan rutenium-88 - med lika antal neutroner (N) och protoner (Z) -och kärnan teknetium-87 - med N=Z+1- studerats via fusionsreaktioner. Dessa inducerades av en argon-36-joner med kinetisk energi 115 MeV som fick bestråla tunnametallfolier av järn-54 (masstjocklek 6 mg/cm2) vid tungjonacceleratorlaboratorietGrand Accélérateur National d’Ions Lourds (GANIL), Caen, Frankrike. Gammafotoner, neutroner och lätta laddade partiklar som utsändes i reaktionerna detekteradesmed hjälp av γ-strålspektrometern AGATA, detektorsystemen NEDA, och NeutronWall samt detektorsystemet för laddade partiklar, DIAMANT. För atomkärnan 88Rukunde tidigare identifierade energitillstånd upp till spinn och paritet 8+ verifieras.Den rotationsliknande struktur som detta grundtillståndsband utgör kunde också utökas med ytterligare γ-övergångar och uppvisar en bandkorsning med en betydligthögre rotationsfrekvens jämfört med angränsande kärnor med N > Z. Sådana bandkorsningar är normalt sett förknippade med att par av kvasipartiklar (jfr. den s.k.BSC-teorin för parkorrelationer av isovektortyp) bryts och att deras spinn linjerarupp sig med kärnans rotationsriktning. Observationen av en “fördröjd” bandkorsning i den deformerade N=Z-kärnan överensstämmer med teoretiska förutsägelserom förekomsten av ett isoskalärt neutron-proton-parkondensat. Det starkast populerade, s.k. yraste, bandet av energitillstånd i atomkärnan teknetium-87 observeradessom en kaskad av sex γ-övergångar från tillståndet (33/2+1) ned till (9/2+1) Dennarotationsliknande struktur uppvisar en skarp bandkorsning vid rotationsfrekvensenω ≈ 0.50 MeV/~. I detta arbete noterades också att det i isotoniska kedjor av kärnor med udda masstal, runt N = 44, kan observeras skarpare bandkorsningar ochen systematisk minskning av bandkorsningsfrekvensen då neutrontal och protontalnärmar sig varandra. Detta föreslås vara en ny effekt av utökade isoskalära neutronprotoninteraktioner som uppstår i udda, deformerade atomkärnor nära N=Z-linjen.Förutom det rotationslika yraste bandet i 87Tc identifierades också sex nya ömsesidigt koincidenta γ-övergångar genom att jämföra γ-strålningsintensiteterna i spektrasom valts ut för olika kombinationer av detekterade partiklar. Det konstruerade nivåschemat jämfördes med skalmodell- och TRS-beräkningar. Resultaten tyder på attde tillstånd som sammanbinds av denna γ-kaskad kan utgöra grundtillståndsbandeti87Tc och att det har sfärisk karaktär medan det först identifierade rotationslikayraste bandet bygger på en nära oblat deformerad konfiguration.I andra delen av denna doktorsavhandling presenteras ett OpenMP parallelltFortran-program, PairDiag, som har utvecklats för diagonaliseringen av en generellHamiltonfunktion för parkorrelationer i deformerade system. I programmet användsinversionsalgoritmen “01” för att generera alla basvektorerna för senioritet noll. Allamatriselement skilda från noll utvärderas “i farten” av spridningsoperatorer och ensökningsalgoritm; matrisdiagonaliseringen uppnås med Lanczos + QR-algoritmen.PairDiag-programmet är förpackat i en Fortran-modul och kan lätt användas för attersätta BCS-approximationen i andra kärnstrukturberäkningsprogram

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2021. p. 74
Series
TRITA-SCI-FOU ; 2021:18
National Category
Subatomic Physics
Research subject
Physics, Atomic, Subatomic and Astrophysics
Identifiers
urn:nbn:se:kth:diva-295002 (URN)978-91-7873-909-7 (ISBN)
Public defence
2021-06-14, Via Zoom https://kth-se.zoom.us/j/67990107320?pwd=TTZ4UHRWR3hxYk1ORkJ5Q0g0T0N0Zz09, 14:00 (English)
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Supervisors
Available from: 2021-05-19 Created: 2021-05-18 Last updated: 2023-04-14Bibliographically approved
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