Exploring the role of mean‐field potentials and short‐range wave function behavior in the adiabatic connection
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27378
Abstract: In this article, we explore the construction of Hamiltonians with long‐range interactions and their corrections using the short‐range behavior of the wave function. A key aspect of our investigation is the examination of the one‐particle… read more here.
Keywords: field; short range; mean field; behavior ... See more keywords
A Puzzle for the Field Ontologists
Sign Up to like & getrecommendations! Published in 2020 at "Foundations of Physics"
DOI: 10.1007/s10701-020-00390-0
Abstract: It has been widely thought that the wave function describes a real, physical field in a realist interpretation of quantum mechanics. In this paper, I present a new analysis of the field ontology for the… read more here.
Keywords: ontology; field; wave function; puzzle field ... See more keywords
Antirealism in Sheep’s Clothing
Sign Up to like & getrecommendations! Published in 2025 at "Foundations of Physics"
DOI: 10.1007/s10701-025-00881-y
Abstract: Scientific realism is the philosophical stance that science tracks truth, in particular in its depiction of the world’s ontology. Ontologically, this involves a commitment to the existence of entities posited by our best scientific theories;… read more here.
Keywords: function realism; ontology; realism; antirealism sheep ... See more keywords
Closed extended r-spin theory and the Gelfand–Dickey wave function
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Geometry and Physics"
DOI: 10.1016/j.geomphys.2018.11.007
Abstract: We study a generalization of genus-zero $r$-spin theory in which exactly one insertion has a negative-one twist, which we refer to as the "closed extended" theory, and which is closely related to the open $r$-spin… read more here.
Keywords: closed extended; wave function; theory; spin theory ... See more keywords
The Hurwitz-type theorem for the regular Coulomb wave function via Hankel determinants
Sign Up to like & getrecommendations! Published in 2017 at "Linear Algebra and its Applications"
DOI: 10.1016/j.laa.2018.03.012
Abstract: Abstract We derive a closed formula for the determinant of the Hankel matrix whose entries are given by sums of negative powers of the zeros of the regular Coulomb wave function. This new identity applied… read more here.
Keywords: regular coulomb; wave function; coulomb wave; hankel ... See more keywords
Resonance Raman Spectroscopy and Density Functional Theory Calculations on Ferrous Porphyrin Dioxygen Adducts with Different Axial Ligands: Correlation of Ground State Wave Function and Geometric Parameters with Experimental Vibrational Frequencies.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b00656
Abstract: A dioxygen adduct of ferrous porphyrin is an important chemical species in nature as it is a common intermediate in all oxygen transfer, storage, reducing, and activating heme enzymes. The ground state (GS) wave function… read more here.
Keywords: ferrous porphyrin; wave function; spectroscopy; theory ... See more keywords
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01228
Abstract: Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction quality determined for small compounds, we benchmark the performances of several single-reference wave function methods [CC2, CCSD, CC3, CCSDT, ADC(2),… read more here.
Keywords: state; dipole moments; excited state; oscillator strengths ... See more keywords
Wave Function Adapted Hamiltonians for Quantum Computing.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01170
Abstract: The use of the variational quantum eigensolver (VQE) for quantum chemistry is one of the most promising applications for noisy intermediate-scale quantum (NISQ) devices. A major limitation is represented by the need to build compact… read more here.
Keywords: function adapted; circuit; wave function; adapted hamiltonians ... See more keywords
Factorized Electron-Nuclear Dynamics with an Effective Complex Potential.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01019
Abstract: We present a quantum dynamics approach for molecular systems based on wave function factorization into components describing the light and heavy particles, such as electrons and nuclei. The dynamics of the nuclear subsystem can be… read more here.
Keywords: factorized electron; function; wave function; potential ... See more keywords
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00967
Abstract: In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments (J. Chem. Phys. 2024, 160, 084111), a unified implementation of relativistic wave function methods is achieved here via programming techniques (e.g.,… read more here.
Keywords: implementation relativistic; unified implementation; function methods; relativistic wave ... See more keywords
Exact Mo̷ller-Plesset Adiabatic Connection Correlation Energy Densities.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c00348
Abstract: The Mo̷ller-Plesset adiabatic connection (MPAC) provides a powerful tool for developing density functional theory (DFT)-like approximations that map Hartree-Fock densities to the wave function-based correlation energy, thereby leveraging both wave function and DFT concepts for… read more here.
Keywords: correlation energy; wave function; energy densities; energy ... See more keywords