Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions
Sign Up to like & getrecommendations! Published in 2024 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.70000
Abstract: ABSTRACT We consider wavefunctions built from antisymmetrized products of two‐electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one‐electron wavefunctions (orbitals) (i.e., a Slater determinant). Extensive use of geminals in… read more here.
Keywords: slater determinant; wavefunction; orbital pairs; cost ... See more keywords
Non-perturbative wavefunction of the universe in inflation with (resonant) features
Sign Up to like & getrecommendations! Published in 2024 at "Journal of High Energy Physics"
DOI: 10.1007/jhep03(2024)010
Abstract: We study the statistics of scalar perturbations in models of inflation with small and rapid oscillations in the inflaton potential (resonant non-Gaussianity). We do so by deriving the wavefunction Ψ[ζ(x)] non-perturbatively in ζ, but at… read more here.
Keywords: wavefunction; inflation; non perturbative; resonant ... See more keywords
A physical basis for cosmological correlators from cuts
Sign Up to like & getrecommendations! Published in 2024 at "Journal of High Energy Physics"
DOI: 10.1007/jhep03(2025)040
Abstract: Significant progress has been made in our understanding of the analytic structure of FRW wavefunction coefficients, facilitated by the development of efficient algorithms to derive the differential equations they satisfy. Moreover, recent findings indicate that… read more here.
Keywords: physical basis; cosmological correlators; basis cosmological; frw integrals ... See more keywords
Flexible ansatz for N-body configuration interaction
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113187
Abstract: Abstract We present a Flexible Ansatz for N-body Configuration Interaction (FANCI) that includes any multideterminant wavefunction. This ansatz is a generalization of the Configuration Interaction (CI) wavefunction, where the coefficients are replaced by a specified… read more here.
Keywords: configuration interaction; wavefunction; flexible ansatz;
Automatic spatial extension of a time-dependent wavefunction expanded in terms of Gaussians: Application to multidimensional tunneling
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.07.022
Abstract: Abstract A simple time-evolution method for nuclear quantum dynamics is proposed in which the wavefunction is expanded in terms of Gaussians placed at von Neumann unit cells in phase space, with an accuracy threshold parameter… read more here.
Keywords: wavefunction expanded; wavefunction; tunneling; time ... See more keywords
Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130397
Abstract: Abstract Spectroscopic, electronic and chemical properties and molecular docking simulations of ethyl-2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2-a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the… read more here.
Keywords: reactivity studies; structural reactivity; pyrimidine carboxylate; modeling dft ... See more keywords
Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131074
Abstract: Abstract Pharmaceuticals are important in medical care because they improve life quality and extend life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti-inflammatory drug, with an imidazolium based ionic liquid. The detailed structure… read more here.
Keywords: reference; ionic liquid; wavefunction; reactivity ... See more keywords
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt04075h
Abstract: X-ray absorption near edge structure (XANES) spectroscopy, coupled with ab initio calculations, has emerged as the state-of-the-art tool for elucidating the metal-ligand bonding in f-element complexes. This highlight presents recent efforts in calculating XANES spectra… read more here.
Keywords: ray absorption; element complexes; wavefunction; absorption spectra ... See more keywords
Low-rank decomposition on the antisymmetric product of geminals for strongly correlated electrons
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Physics"
DOI: 10.1080/00268976.2024.2449186
Abstract: We investigated some variational methods to compute a wavefunction based on antisymmetric product of geminals (APG). The Waring decomposition on the APG wavefunction leads a finite sum of antisymmetrized geminal power (AGP) wavefunctions, each for… read more here.
Keywords: wavefunction; apg wavefunction; product geminals; decomposition ... See more keywords
Quantum mechanical wavefunction: visualization at undergraduate level
Sign Up to like & getrecommendations! Published in 2017 at "European Journal of Physics"
DOI: 10.1088/0143-0807/38/1/015404
Abstract: Quantum mechanics (QM) forms the most crucial ingredient of modern-era physical science curricula at undergraduate level. The abstract ideas involved in QM related concepts pose a challenge towards appropriate visualization as a consequence of their… read more here.
Keywords: wavefunction; visualization; concept wavefunction; undergraduate level ... See more keywords
Digital Holographic Imaging via Direct Quantum Wavefunction Reconstruction
Sign Up to like & getrecommendations! Published in 2023 at "Chinese Physics B"
DOI: 10.1088/1674-1056/acd8b0
Abstract: Wavefunction is a fundamental concept of quantum theory. Recent studies have shown surprisingly that wavefunction can be directly reconstructed via the measurement of weak value. The weak value based direct wavefunction reconstruction not only gives… read more here.
Keywords: quantum; wavefunction; wavefunction reconstruction; holographic imaging ... See more keywords