AI Article Synopsis
- The Fock space multireference coupled-cluster (FSMRCC) method is designed to efficiently analyze the electronic structure in systems with nearly degenerate energy levels.
- Developing a linear response framework for FSMRCC has been challenging due to the complexities arising from multiple roots in the effective Hamiltonian.
- The paper introduces a new FSMRCC approach that allows for the calculation of analytic response properties like dipole moments and polarizabilities for molecules such as H2O, O3, and CH+, while also discussing aspects of spin adaptations in the method.
Article Abstract
Fock space multireference coupled-cluster (FSMRCC) method emerged as an efficient tool to describe the electronic structure of nearly degenerate cases. Development of linear response has been one of the challenging problems in FSMRCC due to the multiple-root nature of the effective Hamiltonian. A response from any of the roots would span the space for getting the properties. Hence, all roots perturbed by the external field would proliferate the excited states. We recently developed the FSMRCC method for the efficient evaluation of analytic response properties using a constrained variation approach. In this paper, we present analytic dipole moments and polarizabilities of H(2)O, O(3), and CH(+) molecules in low-lying excited states along with brief discussion of singlet triplet decoupling of (1,1) sector of FSMRCC resulting from spin adaptation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3167796 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Room-temperature continuous-wave pumped exciton polariton condensation in a perovskite microcavity.
Sci Adv
January 2025
School of Materials Science and Engineering, Peking University, Beijing 100871, P.R. China.
Microcavity exciton polaritons (polaritons) as part-light part-matter quasiparticles garner considerable attention for Bose-Einstein condensation at elevated temperatures. Recently, halide perovskites have emerged as promising room-temperature polaritonic platforms because of their large exciton binding energies and superior optical properties. However, currently, inducing room-temperature nonequilibrium polariton condensation in perovskite microcavities requires optical pulsed excitations with high excitation densities.
View Article and Find Full Text PDFElectronically Nonadiabatic Quenching of Excited States of O by Collisions with O Atoms.
J Phys Chem A
January 2025
Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, United States.
The kinetics of electronically inelastic quenching of O(Δ) and O(Σ) by collisions with O(P) have been investigated using mixed quantum-classical trajectories governed by adiabatic potential energy surfaces and state couplings generated from a recently developed diabatic potential energy matrix (DPEM) for the 14 lowest-energy A' states of O. Using the coherent switching with decay of mixing (CSDM) method, dynamics calculations were performed both with 14 coupled electronic states and with 8 coupled electronical states, and similar results were obtained. The calculated thermal quenching rate coefficients are generally small, but they increase with temperature.
View Article and Find Full Text PDFQuasi-Two-Dimensional Antiferromagnetic Spin Fluctuations in the Spin-Triplet Superconductor Candidate CeRh_{2}As_{2}.
Phys Rev Lett
December 2024
Johns Hopkins University, Institute for Quantum Matter and Department of Physics and Astronomy, Baltimore, Maryland 21218, USA.
The tetragonal heavy-fermion superconductor CeRh_{2}As_{2} (T_{c}=0.3 K) exhibits an exceptionally high critical field of 14 T for B∥c. It undergoes a field-driven first-order phase transition between superconducting states, potentially transitioning from spin-singlet to spin-triplet superconductivity.
View Article and Find Full Text PDFPhase Switch Driven by the Hidden Half-Ice, Half-Fire State in a Ferrimagnet.
Phys Rev Lett
December 2024
Brookhaven National Laboratory, Condensed Matter Physics and Materials Science Division, Upton, New York 11973, USA.
The notion of "half fire, half ice" was recently introduced to describe an exotic macroscopic ground-state degeneracy emerging in a ferrimagnet under the critical magnetic field, in which the "hot" spins are fully disordered on the sublattice with smaller magnetic moments and the "cold" spins are fully ordered on the sublattice with larger magnetic moments. Here, we further point out that this state has a twin named "half ice, half fire" in which the hot and cold spins switch positions. The new state is an excited state-thus hidden in the ground-state phase diagram-and is robust with respect to the interactions that destroy the half-fire, half-ice state.
View Article and Find Full Text PDFEvidence of Dirac Quantum Spin Liquid in YbZn_{2}GaO_{5}.
Phys Rev Lett
December 2024
Duke University, Department of Physics, Durham, North Carolina 27708, USA.
The emergence of a quantum spin liquid (QSL), a state of matter that can result when electron spins are highly correlated but do not become ordered, has been the subject of a considerable body of research in condensed matter physics [1,2]. Spin liquid states have been proposed as hosts for high-temperature superconductivity [3] and can host topological properties with potential applications in quantum information science [4]. The excitations of most quantum spin liquids are not conventional spin waves but rather quasiparticles known as spinons, whose existence is well established experimentally only in one-dimensional systems; the unambiguous experimental realization of QSL behavior in higher dimensions remains challenging.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!