Variance minimization and Monte Carlo integration are used to evaluate the four-component Dirac equation for a number of one-electron atomic and diatomic systems. This combination produces accurate energies, is relatively simple to implement, and exhibits few of the problems associated with traditional techniques.
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http://dx.doi.org/10.1103/physreve.60.3374 | DOI Listing |
Langmuir
January 2025
School of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, Australia.
Ofloxacin, a commonly prescribed antibiotic, raises serious environmental concerns due to its persistence in aquatic systems. This study offers new insights into the environmental behavior of ofloxacin and its interactions with carbon-based adsorbents with the aim of enhancing our understanding of its removal mechanisms via adsorption processes. Using a comprehensive computational approach, we analyzed the speciation, pK values, and solubility of ofloxacin across various pH conditions, accounting for all four microspecies, including the often-overlooked neutral form.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Flatiron Institute, Center for Computational Quantum Physics, New York, New York 10010, USA.
The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different Ansätze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
CERN, Geneva, Switzerland.
Z boson events at the Large Hadron Collider can be selected with high purity and are sensitive to a diverse range of QCD phenomena. As a result, these events are often used to probe the nature of the strong force, improve Monte Carlo event generators, and search for deviations from standard model predictions. All previous measurements of Z boson production characterize the event properties using a small number of observables and present the results as differential cross sections in predetermined bins.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Flatiron Institute, Center for Computational Quantum Physics, New York, New York 10010, USA.
The exploration of quantum phases in moiré systems has drawn intense experimental and theoretical efforts. The realization of honeycomb symmetry has been a recent focus. The combination of strong interaction and honeycomb symmetry can lead to exotic electronic states such as fractional Chern insulator, unconventional superconductor, and quantum spin liquid.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.
Implicit solvation models permit the approximate description of solute-solvent interactions, where water is the most often considered solvent due to its relevance in biological systems. The use of other solvents is less common but is relevant for applications such as in nuclear magnetic resonance (NMR) or chromatography. As an example, chloroform is commonly used in anisotropic NMR to measure residual dipolar couplings (RDCs) of chiral analytes weakly aligned by an alignment medium.
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