Article
Chemistry, Physical
Peter R. Surjan, Dora Kohalmi, Agnes Szabados
Summary: This paper analyzes the partitioning introduced recently by Knowles, discussing its connections with the Adams partitioning and the Davidson-Kapuy partitioning. Davidson's partitioning is reformulated using the second quantized formalism. A relation is pointed out between the Knowles condition for the many-body perturbation theory zero order Hamiltonian and the CEPA0 equations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Fluids & Plasmas
Gerald Faussurier
Summary: We propose a self-consistent model based on a non-relativistic screened-hydrogenic model with l-splitting to calculate the relativistic equation of state of matter in local thermodynamic equilibrium. Arbitrary degeneracy is allowed for the relativistic free electrons. Ion properties and cold curve are determined using the quotidian equation of state multiphase equation of state. The whole model is fast, robust, and reasonably accurate over a wide range of temperatures and densities.
PHYSICS OF PLASMAS
(2023)
Article
Chemistry, Physical
Somesh Chamoli, Kshitijkumar Surjuse, Bhavnesh Jangid, Malaya K. Nayak, Achintya Kumar Dutta
Summary: This study presents a reduced cost four-component relativistic coupled cluster method based on frozen natural spinors, and provides benchmark results to demonstrate its efficiency and accuracy. The method converges faster and can be controlled by adjusting a single threshold.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Zhiyi Chen, Qingyun Zhang, Zhe Yuan, Jianpeng Liu, Ke Xia, Youqi Ke
Summary: In this work, the fully relativistic first-principles quantum transport simulation is used to study noncollinear spin transfer and spin Hall current. The method combines the noncollinear FR exact muffin-tin orbital method with Keldysh's nonequilibrium Green's function approach and mean-field theory to account for multiple disorder scattering. The Bargmann-Wigner polarization operator is adopted to define the appropriate FR spin current. The results agree well with previous theoretical simulations and experimental measurements.
Article
Chemistry, Physical
Alberto Fernandez-Alarcon, Jochen Autschbach
Summary: This paper presents a conceptual review of a frequently used localized molecular orbital (LMO) analysis method for interpreting NMR parameters in compounds containing elements from across the periodic table. An example focusing on N-15 shielding in a heavy metal complex is presented.
Article
Chemistry, Physical
Yangyi Lu, Jiali Gao
Summary: This paper presents a rigorous formulation of density functional theory for excited states, providing a theoretical foundation for multistate density functional theory. The existence of a Hamiltonian matrix functional for the multistate matrix density is proven, and a variational principle for the multistate subspace energy is established. It is also shown that the N-dimensional matrix density can be represented by N-2 nonorthogonal Slater determinants.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Computer Science, Interdisciplinary Applications
G. Gaigalas, D. Kato
Summary: The latest version of the grasp2018 package extends the multiconfigurational Dirac-Hartree-Fock method to account for crystal field effects in complex systems. Instead of using simplified treatments, this program uses a fully ab-initio method to handle crystal field effects, with examples provided in the source directory for CF_Hamiltonian program usage.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Geosciences, Multidisciplinary
Lunjin Chen, Xiao-Jia Zhang, Anton Artemyev, Vassilis Angelopoulos, Ethan Tsai, Colin Wilkins, Richard B. Horne
Summary: During magnetospheric storms, energetic electron microbursts are observed. It is found that these microbursts may be caused by ducted whistler-mode lower-band chorus waves.
GEOPHYSICAL RESEARCH LETTERS
(2022)
Article
Chemistry, Physical
Shadan Ghassemi Tabrizi, R. Rodriguez-Guzman, Carlos A. A. Jimenez-Hoyos
Summary: This study presents a method to address the variational inclusion of spin-orbit coupling in self-consistent field calculations. By performing generalized Hartree-Fock calculations, the orientation of the magnetic moment is determined, and a complete g-tensor is obtained through non-orthogonal configuration interaction.
Article
Chemistry, Multidisciplinary
Duy-Khoi Dang, Leighton W. Wilson, Paul M. Zimmerman
Summary: This article introduces SlaterGPU, a GPU-accelerated library using OpenACC for numerically computing Slater-type orbital (STO) integrals. The electron repulsion integrals (ERI) are computed using the Coulomb potential of the Slater basis function under the RI approximation. By evaluating the Slater integrals in mixed-precision, the ERIs achieve speedups of over 80x, fully exploiting the performance capabilities of modern GPUs. Parallelization on multiple GPUs enables integral throughput of over 3 million integrals per second, making STO integral throughput comparable to single-threaded conventional Gaussian integration schemes. Benchmark tests on the fluorine exchange reaction barrier in fluoromethane and the singlet-triplet gap of cyclobutadiene demonstrate the library's ability to generate the necessary integrals for configuration interaction with up to 6h functions in the auxiliary basis.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Computer Science, Interdisciplinary Applications
S. Schiffmann, J. G. Li, J. Ekman, G. Gaigalas, M. Godefroid, P. Jonsson, J. Bieron
Summary: This article presents a new module, RDENSITY, of the GRASP2018 package for evaluating the radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme. The module calculates the spin-angular factors using angular momentum theory and evaluates the natural orbitals by diagonalizing the density matrix.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Physics, Nuclear
Jian Zhong, Li-Tao Deng, Shi-Peng Hu, Xiao-Guang Wu, P. C. Srivastava, A. Saxena, Guang-Sheng Li, Yun Zheng, Cong-Bo Li, Qi-Ming Chen, Chuang-Ye He, Wen-Kui Zhou, Bao-Ji Zhu, Qi-Wen Fang, Hui Hua, Jun-Jie Sun, Hui-Bin Sun, Lin Gan, Hai-Ge Zhao, Qi Luo, Zheng-Xin Wu
Summary: Excited states in the odd-A nucleus Ga-71 were studied using the Zn-70(Li-7, alpha 2n)Ga-71 fusion-evaporation reaction with beam energies of 30 and 35 MeV. A level scheme was established up to spin I-pi = (29/2(+)) and an excitation energy of approximately 6.6 MeV, revealing a novel rotational band and negative-parity sequence. The observed energy levels of Ga-71 were interpreted within the framework of the nuclear shell model (SM).
Article
Optics
Yu Wang, Feng Wang, Xiaowei Sheng, Yafei Yu, P. J. Knowles, Jian Wang
Summary: Collins conjecture is examined in dissociating molecules of H-2 and N-2, revealing a proportionality between correlation energy and entropy near equilibrium bond length, as well as between kinetic energy and entropy. In addition, the study shows a correlation between potential energy difference and entropy at larger nuclear distances, suggesting a method for estimating energy from entropy. Furthermore, the entropy from the eigenvalue spectrum of the 2-matrix is discussed.
Review
Chemistry, Inorganic & Nuclear
Pablo J. Gonzalez, Maria G. Rivas, Felix M. Ferroni, Alberto C. Rizzi, Carlos D. Brondino
Summary: Oxidoreductases containing transition metal ions play crucial roles in living organisms, serving as both active sites for substrate conversion and electron transfer centers. These enzymes bind substrates and external electron donors/acceptors at distant protein sites for electron exchange involved in redox reactions. Intra-protein electron transfer occurs through specific pathways connecting distant metal cofactors, which may also be magnetically coupled.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Multidisciplinary Sciences
M. R. Hadizadeh, M. Radin, F. Nazari
Summary: The matrix elements of relativistic nucleon-nucleon (NN) potentials are calculated directly from nonrelativistic potentials without partial wave decomposition. An iterative method is used to solve the integral equations for two-nucleon (2N) spin-singlet and spin-triplet states. Numerical analysis shows high accuracy in reproducing deuteron binding energy and neutron-proton elastic scattering using the relativistic NN potential obtained with CD-Bonn potential.
SCIENTIFIC REPORTS
(2021)
Article
Optics
J. Migdalek
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2016)
Article
Physics, Multidisciplinary
J. Migdalek
CANADIAN JOURNAL OF PHYSICS
(2018)
Article
Optics
D. Kulaga-Egger, J. Migdalek
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2009)
Article
Optics
J. Migdalek, W. Siegel
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2012)
Article
Optics
J. Migdalek, W. Siegel
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2014)
Article
Optics
J. Migdalek
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2019)
Article
Physics, Atomic, Molecular & Chemical
J. Migdalek
ATOMIC DATA AND NUCLEAR DATA TABLES
(2020)
Article
Physics, Atomic, Molecular & Chemical
J. Migdalek
ATOMIC DATA AND NUCLEAR DATA TABLES
(2020)
Article
Physics, Atomic, Molecular & Chemical
J. Migdalek
Summary: The core-polarization corrected Dirac-Fock computations were used to predict the levels and oscillator strengths of highly ionized spectra in the rubidium isoelectronic series. The behavior of oscillator strengths along the isoelectronic sequence showed some relativistic features and changes in level ordering between different spectra. The influence of core polarization on energy levels and oscillator strengths was carefully monitored, showing small contributions to energy levels and more significant effects on oscillator strengths, particularly for highly ionized spectra.
ATOMIC DATA AND NUCLEAR DATA TABLES
(2021)
Article
Optics
Leszek Glowacki, Jacek Migdalek
Article
Optics
Jacek Migdalek, Agnieszka Glowacz-Proszkiewicz
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2007)
Article
Optics
L Glowacki, J Migdalek
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2006)
Article
Optics
M Stanek, J Migdalek
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2004)
Article
Optics
L Glowacki, J Migdalek
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2003)