Equilibrium quantum many-body methods are encoders from admissible states to represented variables, with exact decoders existing precisely when tasks are constant on encoder fibers.
David Mermin
7 Pith papers cite this work. Polarity classification is still indexing.
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ALF is a new function derived from the ideal free energy in MDFT that quantifies local angular order of solvent molecules, providing complementary information to polarization and charge density.
Archê implements accelerated SCF in OFMD to generate plasma EOS with linear scaling and GPU speedup, validated on aluminum against Abinit after adding a pseudopotential correction from an average-atom model.
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
i-DFT computes spectral and transmission properties of correlated quantum dots from Coulomb blockade to Kondo regimes, matching many-body results at reduced cost.
Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.
citing papers explorer
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Full-State and Reduced-Moment Encodings: A Representation-Level View of Equilibrium Quantum Many-Body Theory
Equilibrium quantum many-body methods are encoders from admissible states to represented variables, with exact decoders existing precisely when tasks are constant on encoder fibers.
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The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
ALF is a new function derived from the ideal free energy in MDFT that quantifies local angular order of solvent molecules, providing complementary information to polarization and charge density.
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Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
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Spectral and transmission properties of multiple correlated quantum dots made simple
i-DFT computes spectral and transmission properties of correlated quantum dots from Coulomb blockade to Kondo regimes, matching many-body results at reduced cost.
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Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.
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Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.