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Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions.
J Chem Theory Comput
January 2025
Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFCompact high-bandwidth single-beam optically-pumped magnetometer for biomagnetic measurement.
Biomed Opt Express
January 2025
State Key Laboratory of Advanced Optical Communication Systems and Networks, School of Electronics, and Center for Quantum Information Technology, Peking University, Beijing 100871, China.
Optically-pumped magnetometer (OPM) has been of increasing interest for biomagnetic measurements due to its low cost and portability compared with superconducting quantum interference devices (SQUID). Miniaturized spin-exchange-relaxation-free (SERF) OPMs typically have limited bandwidth (less than a few hundred Hertz), making it difficult to measure high-frequency biomagnetic signals such as the magnetocardiography (MCG) signal of the mouse. Existing experiments mainly use SQUID systems to measure the signal.
View Article and Find Full Text PDFLight-induced electron spin qubit coherences in the purple bacteria reaction center protein.
Phys Chem Chem Phys
January 2025
Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, Illinois 60439, USA.
Photosynthetic reaction center proteins (RCs) provide ideal model systems for studying quantum entanglement between multiple spins, a quantum mechanical phenomenon wherein the properties of the entangled particles become inherently correlated. Following light-generated sequential electron transfer, RCs generate spin-correlated radical pairs (SCRPs), also referred to as entangled spin qubit (radical) pairs (SQPs). Understanding and controlling coherence mechanisms in SCRP/SQPs is important for realizing practical uses of electron spin qubits in quantum sensing applications.
View Article and Find Full Text PDFUltrafast chirality-dependent dynamics from helicity-resolved transient absorption spectroscopy.
Nanoscale
January 2025
State Key Laboratory of Low-Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing 100084, P.R. China.
Chirality, a pervasive phenomenon in nature, is widely studied across diverse fields including the origins of life, chemical catalysis, drug discovery, and physical optoelectronics. The investigations of natural chiral materials have been constrained by their intrinsically weak chiral effects. Recently, significant progress has been made in the fabrication and assembly of low-dimensional micro and nanoscale chiral materials and their architectures, leading to the discovery of novel optoelectronic phenomena such as circularly polarized light emission, spin and charge flip, advocating great potential for applications in quantum information, quantum computing, and biosensing.
View Article and Find Full Text PDFDynamic Reconstruction of Fluid Interface Manipulated by Fluid Balancing Agent for Scalable Efficient Perovskite Solar Cells.
Adv Mater
January 2025
Institute for Advanced Materials & Guangdong Provincial Key Laboratory of Optical Information Materials and Technology, South China Academy of Advanced Optoelectronics, South China Normal University, Guangzhou, 510006, China.
Laboratory-scale spin-coating techniques are widely employed for fabricating small-size, high-efficiency perovskite solar cells. However, achieving large-area, high-uniformity perovskite films and thus high-efficiency solar cell devices remain challenging due to the complex fluid dynamics and drying behaviors of perovskite precursor solutions during large-area fabrication processes. In this work, a high-quality, pinhole-free, large-area FAPbI perovskite film is successfully obtained via scalable blade-coating technology, assisted by a novel bidirectional Marangoni convection strategy.
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