Article
Chemistry, Physical
Aleksandr O. Lykhin, Moritz K. A. Baumgarten, Donald G. Truhlar, Laura Gagliardi
Summary: We develop response-function algorithms for dipole moments and transition dipole moments for compressed multistate pair-density functional theory (CMS-PDFT). We use the method of undetermined Lagrange multipliers to derive analytical expressions and validate them using numerical differentiation. We show that CMS-PDFT has good accuracy for ground-state and excited-state dipole moments, and can provide correct behavior for the dipole moment curves in the vicinity of conical intersections, which opens the door to molecular dynamic simulations in strong electric fields and the discovery of chemical reactions that can be controlled by an oriented external electric field upon photoexcitation of the reactants.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
Summary: The core ionization energies of second-period and third-period elements are investigated using Lambda SCF and Slater's transition state (STS) theory with Hartree-Fock (HF) and Kohn-Sham (KS) approximations. Electron correlation increases the estimated core ionization energies, while the self-interaction error (SIE) decreases them, especially for the third-period elements. HF predictions of core ionization energies are reasonably accurate due to the lack of SIE, while KS calculations are sensitive to the functional used. Overall, the study highlights the importance of considering electron correlation and SIE when predicting core ionization energies. Rating: 7 out of 10.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Nuclear
C. J. Yang, W. G. Jiang, S. Burrello, M. Grasso
Summary: This study proposes a novel method for handling interactions between nuclear matter and finite nuclei, through iterations of interactions and enlargements of the model space under EDF theories, combining principles of effective field theory and ab initio approaches.
Review
Environmental Sciences
Long Peng, Zongrui Li, Guohua Zhang, Xinhui Bi, Weiwei Hu, Mingjin Tang, Xinming Wang, Ping'an Peng, Guoying Sheng
Summary: This paper reviews the characterization techniques of effective density (ρe) of aerosol particles currently used in literature, identifying six categories of measurement methods and discussing their respective advantages and disadvantages, as well as outlining future directions for further technical improvement and instrumental development in ρe measurement.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Physics, Multidisciplinary
Cheng Peng, Zhao-Qing Feng
Summary: This study calculates the nucleus-nucleus potential using the Skyrme energy-density functional theory, finding that different effective forces impact the width and height of the potential pocket, thus affecting the formation of superheavy nuclei. By implementing the SkM* parameter, the fusion-evaporation reaction of Ca-48+U-238 can be nicely reproduced.
COMMUNICATIONS IN THEORETICAL PHYSICS
(2022)
Article
Physics, Nuclear
Pei-Wei Wen, Shi-Sheng Zhang, Li-Gang Cao, Feng-Shou Zhang
Summary: The study investigated the beta-decay half-lives of some magic and semi-magic nuclei using a fully self-consistent Skyrme Hartree-Fock (HF) plus charge-exchange random phase approximation (RPA) method. Different Skyrme energy density functionals were used in numerical calculations for selected nuclei, and comparisons were made to available experimental data and predictions of different theoretical models. The impact of J(2) terms on beta-decay half-lives was also examined, showing a significant influence.
Article
Chemistry, Physical
Paul N. Day, Ruth Pachter, Kiet A. Nguyen
Summary: In this study, theoretical investigations were carried out on phosphine-ligated gold clusters using mass-selective electronic absorption photofragmentation spectroscopy. The calculated optical absorption spectra showed good agreement with experimental measurements. The study also included a theoretical evaluation of two-photon absorption cross-sections.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Jonas Frafjord, Stephane Dumoulin, Sigurd Wenner, Inga G. Ringdalen, Randi Holmestad, Jesper Friis
Summary: The study established a model of the β'' precipitate cross-section and compared it to experimental results to understand the misfit between the precipitate and the host lattice, demonstrating the applicability of the methodology for studying other phases.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Engineering, Electrical & Electronic
Hanbo Zheng, Weijie Lv, Xufan Li, Yongji Feng, Enchen Yang, Chenyao Liu, Zijian Wang
Summary: Natural and synthetic ester insulating liquids are being investigated as alternatives to mineral insulating oils for electrical equipment applications. This study analyzes the differences in electrical properties between different insulating oils by calculating ionization potentials, electron affinities, and electron density differences. The photoexcitation and electrical conductivity of the insulating liquids are also analyzed.
IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION
(2022)
Article
Food Science & Technology
Yanyan Zhao, Yibo Yuan, Xiaorui Yuan, Shengming Zhao, Zhuangli Kang, Mingming Zhu, Hongju He, Hanjun Ma
Summary: High-pressure homogenization (HPH) effectively influenced the physicochemical, conformation, and functional changes of quinoa protein suspensions. It increased the solubility of quinoa proteins, decreased turbidity and particle size, and altered the structural and thermal properties of the proteins. HPH treatment at 120 MPa showed the most significant effects on the functional properties of quinoa protein. It has the potential to modify the functional properties of quinoa protein for industrial food applications.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Jean-Paul Blaizot, Jan M. Pawlowski, Urko Reinosa
Summary: This study combines two non-perturbative approaches, the 2PI action and fRG, to develop new approximations for strongly coupled systems. By exploiting exact 2PI relations, the infinite hierarchy of fRG equations is truncated with two exact conditions. This transformation offers new ways to solve the equations practically and provides insights on renormalization, potentially leading to new approximation schemes and truncation schemes beyond existing methods.
Article
Acoustics
Guangyang Hong, Jian Li, Jingwu Pan, Jianhong Fang, Hongying Li
Summary: An investigation on the complicated particle beam system focused on the occurrence and mechanism of resonant peaks, introducing the concept of dynamic effective mass to decouple mass, stiffness, and damping. Excitation strategies such as constant amplitude variable frequency sweeps were used to study the relationships between dynamic mass and stiffness effects. Results showed that stiffness variation and negative mass were main contributors to resonant peaks, with stiffness indicating a transition from solid to liquid state. Burial depth and force amplitude were investigated to reveal peak tendencies and explain jump phenomena.
JOURNAL OF VIBRATION AND CONTROL
(2021)
Article
Multidisciplinary Sciences
Daniel S. Maynard, Lalasia Bialic-Murphy, Constantin M. Zohner, Colin Averill, Johan van den Hoogen, Haozhi Ma, Lidong Mo, Gabriel Reuben Smith, Alicia T. R. Acosta, Isabelle Aubin, Erika Berenguer, Coline C. F. Boonman, Jane A. Catford, Bruno E. L. Cerabolini, Arildo S. Dias, Andres Gonzalez-Melo, Peter Hietz, Christopher H. Lusk, Akira S. Mori, Ulo Niinemets, Valerio D. Pillar, Bruno X. Pinho, Julieta A. Rosell, Frank M. Schurr, Serge N. Sheremetev, Ana Carolina da Silva, Enio Sosinski, Peter M. van Bodegom, Evan Weiher, Gerhard Boenisch, Jens Kattge, Thomas W. Crowther
Summary: This study quantifies the multidimensional relationships in tree traits by considering multiple functional characteristics and identifies a core set of traits that play important roles in global patterns of functional biodiversity.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Multidisciplinary
Thomas Y. Wu, Asaad Kenbar
Summary: New methods have been proposed to reduce the measurement uncertainty of LNG mass flow using Coriolis mass flowmeters (CMF). By deriving the Young's modulus at LNG temperature and calculating the Poisson's ratio from torsional and bending frequency measurements, more accurate LNG mass flow measurement can be achieved. The expanded uncertainty of these calculations is significantly lower than the measured values, leading to a reduction in measurement uncertainty.
Article
Computer Science, Interdisciplinary Applications
Oleg Rubel, Fabien Tran, Xavier Rocquefelte, Peter Blaha
Summary: A degenerate perturbation k . p approach for effective mass calculations is implemented in WIEN2k using all-electron DFT. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. Effective mass calculations in graphene and CuI with defects are presented as illustrative applications, with additional local orbitals needed for states with significant Cu-d character. Caveats related to differences between velocity and momentum matrix elements are discussed in the context of non-local potentials application.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Physics, Nuclear
P. Baczyk, W. Satula, J. Dobaczewski, M. Konieczka
JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS
(2019)
Review
Physics, Nuclear
Chong Qi, Roberto Liotta, Ramon Wyss
PROGRESS IN PARTICLE AND NUCLEAR PHYSICS
(2019)
Review
Environmental Sciences
Nury Morales-Simfors, Ramon A. Wyss, Jochen Bundschuh
CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2020)
Article
Astronomy & Astrophysics
C. M. Petrache, P. M. Walker, S. Guo, Q. B. Chen, S. Frauendorf, Y. X. Liu, R. A. Wyss, D. Mengoni, Y. H. Qiang, A. Astier, E. Dupont, R. Li, B. F. Lv, K. K. Zheng, D. Bazzacco, A. Boso, A. Goasduff, F. Recchia, D. Testov, F. Galtarossa, G. Jaworski, D. R. Napoli, S. Riccetto, M. Siciliano, J. J. Valiente-Dobon, M. L. Liu, X. H. Zhou, J. G. Wang, C. Andreoiu, F. H. Garcia, K. Ortner, K. Whitmore, T. Back, B. Cederwall, E. A. Lawrie, I Kuti, D. Sohler, J. Timar, T. Marchlewski, J. Srebrny, A. Tucholski
Article
Physics, Nuclear
A. Ertoprak, B. Cederwall, C. Qi, O. Aktas, M. Doncel, B. Hadinia, R. Liotta, M. Sandzelius, C. Scholey, K. Andgren, T. Back, H. Badran, T. Braunroth, T. Calverley, D. M. Cox, D. M. Cullen, Y. D. Fang, E. Ganioglu, M. Giles, M. B. Gomez Hornillos, T. Grahn, P. T. Greenlees, J. Hilton, D. Hodge, E. Ideguchi, U. Jakobsson, A. Johnson, P. M. Jones, R. Julin, S. Juutinen, S. Ketelhut, A. Khaplanov, M. Kumar Raju, M. Leino, H. Li, H. Liu, S. Matta, V. Modamio, B. S. Nara Singh, M. Niikura, M. Nyman, I. Ozgur, R. D. Page, J. Pakarinen, P. Papadakis, J. Partanen, E. S. Paul, C. M. Petrache, P. Peura, P. Rahkila, P. Ruotsalainen, J. Saren, J. Sorri, S. Stolze, P. Subramaniam, M. J. Taylor, J. Uusitalo, J. J. Valiente-Dobon, R. Wyss
EUROPEAN PHYSICAL JOURNAL A
(2020)
Article
Astronomy & Astrophysics
R. D. O. Llewellyn, M. A. Bentley, R. Wadsworth, J. Dobaczewski, W. Satula, H. Iwasaki, G. de Angelis, J. Ash, D. Bazin, P. C. Bender, B. Cederwall, B. P. Crider, M. Doncel, R. Elder, B. Elman, A. Gade, M. Grinder, T. Haylett, D. G. Jenkins, I. Y. Lee, B. Longfellow, E. Lunderberg, T. Mijatovic, S. A. Milne, D. Rhodes, D. Weisshaar
Article
Astronomy & Astrophysics
Chong Qi, Roberto J. Liotta, Ramon Wyss
Summary: A salient feature of quantum mechanics is the inherent property of collective quantum motion, leading to enhanced transition probabilities. An appropriate definition of uncorrelated average motion, often expressed by single particle units, is crucial for assessing the extent of a collective quantity.
Article
Physics, Nuclear
J. Dobaczewski, P. Baczyk, P. Becker, M. Bender, K. Bennaceur, J. Bonnard, Y. Gao, A. Idini, M. Konieczka, M. Kortelainen, L. Prochniak, A. M. Romero, W. Satula, Y. Shi, T. R. Werner, L. F. Yu
Summary: The new version of the HFODD code includes a variety of new features such as zero-range and finite-range terms, as well as corrections for several errors in previous versions.
JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS
(2021)
Article
Physics, Nuclear
A. A. Ciemny, C. Mazzocchi, W. Dominik, A. Fijalkowska, J. Hooker, C. Hunt, H. Jayatissa, L. Janiak, G. Kaminski, E. Koshchiy, M. Pfutzner, M. Pomorski, B. Roeder, G. Rogachev, A. Saastamoinen, S. Sharma, N. Sokolowska, W. Satula, Jagjit Singh
Summary: The β decay of 22,23Si was investigated, confirming the previously-known decay modes and discovering a new rare decay mode for 23Si. In addition, the β decay pattern for the ground state of 23Si was studied through calculations.
Article
Physics, Nuclear
M. Konieczka, P. Baczyk, W. Satula
Summary: This study investigates the impact of short-range isospin-symmetry-breaking terms on isospin impurities and corrections to Fermi decays in T = 1/2 mirrors, and successfully extracts the Vud matrix element using a multireference density functional theory approach. The results show that the short-range isovector interaction strongly influences the isospin impurities and corrections, and the matrix element can be accurately determined using the density functional theory approach with configuration mixing.
Article
Physics, Nuclear
P. Baczyk, W. Satula
Summary: The study aims to test mirror energy differences using charge-dependent density functional theory and DFT-rooted no core configuration interaction model. The results demonstrate that the model can accurately reproduce experimental mirror energy differences that vary significantly with different spins and masses.
Article
Physics, Multidisciplinary
P. Baczyk, M. Konieczka, K. M. L. Martinez, S. Antic, P. A. M. Guichon, W. Satula, J. R. Stone, A. W. Thomas
ACTA PHYSICA POLONICA B
(2020)
Proceedings Paper
Education & Educational Research
R. Wyss, M. Kissaka, E. Shayo, C. Mwase, A. Hogfeldt, F. Ishengoma, H. Tenhunen
12TH INTERNATIONAL CONFERENCE OF EDUCATION, RESEARCH AND INNOVATION (ICERI 2019)
(2019)
Article
Physics, Nuclear
M. Vilen, A. Kankainen, P. Baczyk, L. Canete, J. Dobaczewski, T. Eronen, S. Geldhof, A. Jokinen, M. Konieczka, J. Kostensalo, I. D. Moore, D. A. Nesterenko, H. Penttila, I Pohjalainen, M. Reponen, S. Rinta-Antila, A. de Roubin, W. Satula, J. Suhonen
Article
Physics, Nuclear
M. Konieczka, M. Kortelainen, W. Satula