Time-dependent pair density from the principle of minimum Fisher information
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3775-8
Abstract: The Euler equation for the time-dependent pair density is derived from the principle of minimum Fisher information. The same Euler equation is also derived from the recently introduced time-dependent pair density functional theory. The concept… read more here.
Keywords: pair density; time dependent; pair; dependent pair ... See more keywords
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00062
Abstract: Molecules containing late-row elements exhibit large relativistic effects. To account for both relativistic effects and electron correlation in a computationally inexpensive way, we derived a formulation of multiconfiguration pair-density functional theory with the relativistic exact-two-component… read more here.
Keywords: theory; pair density; functional theory; two component ... See more keywords
Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a 3Πu) → CN(X 2Σ+) + C(3Pg) Reaction.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00936
Abstract: Global potential energy surfaces (PESs) for the 1 2A' and 1 2A″ states of the C2N system responsible for the N(4Su) + C2(a 3Πu) → CN(X 2Σ+) + C(3Pg) reaction are mapped using compressed-state multistate pair-density… read more here.
Keywords: theory; pair density; functional theory; state ... See more keywords
Linearized Pair-Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00207
Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) is a post-SCF multireference method that has been successful at computing ground- and excited-state energies. However, MC-PDFT is a single-state method in which the final MC-PDFT energies do not come… read more here.
Keywords: theory; pair density; topology; pdft ... See more keywords
Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01061
Abstract: Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long direct-dynamic simulations with… read more here.
Keywords: pair density; molecular dynamics; nonadiabatic molecular; theory ... See more keywords
MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01321
Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) and linearized pair-density functional theory (L-PDFT) are efficient methods for calculating ground and excited-state electronic energies of molecular systems. Here we present MC25, which is a new hybrid meta on-top-density… read more here.
Keywords: pair density; functional theory; density; density functional ... See more keywords
Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00988
Abstract: Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF, variational 2-RDM (v2RDM) driven CASSCF captures… read more here.
Keywords: pair density; electron reduced; two electron; density ... See more keywords
Global hybrid multiconfiguration pair-density functional theory.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b01178
Abstract: A global hybrid extension of multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a fraction λ of the nonlocal exchange interaction, obtained from variational two-electron reduced-density matrix… read more here.
Keywords: density functional; theory; density; pair density ... See more keywords
Pair density wave at high magnetic fields in cuprates with charge and spin orders
Sign Up to like & getrecommendations! Published in 2020 at "Nature Communications"
DOI: 10.1038/s41467-020-17138-z
Abstract: In underdoped cuprates, the interplay of the pseudogap, superconductivity, and charge and spin ordering can give rise to exotic quantum states, including the pair density wave (PDW), in which the superconducting (SC) order parameter is… read more here.
Keywords: pdw; magnetic fields; density wave; pair density ... See more keywords
Pair-density-wave in the strong coupling limit of the Holstein-Hubbard model
Sign Up to like & getrecommendations! Published in 2022 at "npj Quantum Materials"
DOI: 10.1038/s41535-022-00426-w
Abstract: A pair-density-wave (PDW) is a superconducting state with an oscillating order parameter. A microscopic mechanism that can give rise to it has been long sought but has not yet been established by any controlled calculation.… read more here.
Keywords: density; hubbard model; density wave; pair density ... See more keywords
Time-reversal symmetry breaking, collective modes, and Raman spectrum in pair-density-wave states
Sign Up to like & getrecommendations! Published in 2025 at "npj Quantum Materials"
DOI: 10.1038/s41535-025-00808-w
Abstract: Inspired by empirical evidence of the existence of pair-density-wave (PDW) order in certain underdoped cuprates, we investigate the collective modes in systems with unidirectional PDW order with momenta ± Q and a d-wave form-factor with… read more here.
Keywords: density wave; collective modes; pair density; time reversal ... See more keywords