Assessing Many-Body Effects of Water Self-Ions. I: OH-(H2O) n Clusters.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01273
Abstract: The importance of many-body effects in the hydration of the hydroxide ion (OH-) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the CCSD(T) level of theory,… read more here.
Keywords: body effects; energy; many body; water ... See more keywords
Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00418
Abstract: The importance of many-body effects in the hydration of the hydronium ion (H3O+) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the coupled cluster level of… read more here.
Keywords: body effects; many body; water; h3o h2o ... See more keywords
A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b05576
Abstract: There is almost a factor of 2 increase in the full width at half maximum (FWHM) of the main Ti 2p1/2 XPS peak compared to the 2p3/2 in the closed-shell Ti(IV) compounds TiO2 and strontium… read more here.
Keywords: body effects; xps line; new mechanism; mechanism xps ... See more keywords
Disentangling Many-Body Effects in the Coherent Optical Response of 2D Semiconductors
Sign Up to like & getrecommendations! Published in 2022 at "Nano Letters"
DOI: 10.1021/acs.nanolett.2c01309
Abstract: In single-layer (1L) transition metal dichalcogenides, the reduced Coulomb screening results in strongly bound excitons which dominate the linear and the nonlinear optical response. Despite the large number of studies, a clear understanding on how… read more here.
Keywords: many body; body effects; disentangling many; optical response ... See more keywords
Many-body effects in the X-ray absorption spectra of liquid water
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2201258119
Abstract: Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular… read more here.
Keywords: many body; body effects; water; liquid water ... See more keywords
Many-body effects in quantum metrology
Sign Up to like & getrecommendations! Published in 2019 at "New Journal of Physics"
DOI: 10.1088/1367-2630/ab1fc2
Abstract: We study the impact of many-body effects on the fundamental precision limits in quantum metrology. On the one hand such effects may lead to non-linear Hamiltonians, studied in the field of non-linear quantum metrology, while… read more here.
Keywords: body effects; many body; effects quantum; quantum metrology ... See more keywords
Emergent orbital-selective many-body effects upon doping strained graphene
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.103.075135
Abstract: We explore the effect of doping on the correlated electronic structure of strained graphene. It is shown that the interplay between sizable multiorbital Coulomb interactions and electron-hole doping induces an orbital-selective electronic state, characterized by… read more here.
Keywords: many body; emergent orbital; orbital selective; strained graphene ... See more keywords
Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.205101
Abstract: We present a first-principles scheme for incorporating many-body interactions into the unified description of the quadratic optical response to light of noncentrosymmetric crystals. The proposed method is based on time-dependent current-density response theory and includes… read more here.
Keywords: effects wannier; many body; body effects; including many ... See more keywords
Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development.
Sign Up to like & getrecommendations! Published in 2023 at "Annual review of physical chemistry"
DOI: 10.1146/annurev-physchem-062422-023532
Abstract: Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for… read more here.
Keywords: many body; body effects; analysis techniques; interaction analysis ... See more keywords
Variational Approach to Many-Body Problems Incorporating Many-Body Effects at Finite Temperature
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Physical Society of Japan"
DOI: 10.7566/jpsj.88.064005
Abstract: We develop a variational approach at finite temperature that incorporates many-body correlation self-consistently. The grand potential is constructed in terms of Green's function expressed by the variational parameters. We apply this formalism to weakly interacting… read more here.
Keywords: many body; body; body effects; finite temperature ... See more keywords