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| http://dx.doi.org/10.1007/s13238-021-00853-8 | DOI Listing |
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Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.
J Chem Phys
January 2025
Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden.
In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and electrons are described with orbitals under Hartree-Fock (HF) and density functional theory (DFT) frameworks. The rotational corrections are required in systems such as diatomic (HX) and nonlinear triatomic molecules (HXY), where localized broken-symmetry nuclear orbitals have a lower energy than delocalized orbitals with the correct symmetry. By restoring rotational symmetry with the proposed NOCI approach, we demonstrate significant improvements in proton binding energy predictions at the HF level, with average rotational corrections of 0.
View Article and Find Full Text PDFProgress in understanding the infrared spectrum of the H2O-O2 dimer.
J Chem Phys
January 2025
Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada.
Spectra of the weakly bound H2O-O2 dimer are studied in the region of the H2O ν2 band using a tunable quantum cascade laser to probe a pulsed supersonic slit jet expansion. These are the first gas-phase infrared spectra of H2O-O2 and among only a few such results for O2-containing complexes. Almost 100 infrared lines are assigned based on the ground state combination differences from the microwave spectrum of H2O-O2.
View Article and Find Full Text PDFSchrödingerNet: A Universal Neural Network Solver for the Schrödinger Equation.
J Chem Theory Comput
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Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, United States.
Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave function ansatzes with variational Monte Carlo methods. Nevertheless, such NN-based methods are all based on the Born-Oppenheimer approximation (BOA) and require computationally expensive training for each nuclear configuration. In this work, we propose a novel NN architecture, SchrödingerNet, to solve the full electronic-nuclear SE by defining a loss function designed to equalize local energies across the system.
View Article and Find Full Text PDFProfessional values and factors affecting these values in midwifery students.
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Midwifery Department, Faculty and Health Sciences, Karabük University, Turkey.
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View Article and Find Full Text PDFOn Security Performance of SWIPT Multi-User Jamming Based on Mixed RF/FSO Systems with Untrusted Relay.
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Key Laboratory of Electromagnetic Wave Information Technology and Metrology of Zhejiang Province, College of Information Engineering, China Jiliang University, Hangzhou 310018, China.
This paper presents research on the security performance of a multi-user interference-based mixed RF/FSO system based on SWIPT untrusted relay. In this work, the RF and FSO channels experience Nakagami-m fading distribution and Málaga (M) turbulence, respectively. Multiple users transmit messages to the destination with the help of multiple cooperating relays, one of which may become an untrusted relay as an insider attacker.
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