Beyond Functionals: The Limits of Wavefunction-in-DFT Accuracy
![Employing the DMRG and DMRG-in-DFT methods with the cc-pVDZ basis set on the propionitrile molecule, calculations of absolute and relative energies-expressed in Hartrees-demonstrate that incorporating the PDFT functional for nonadditive exchange-correlation energy within the DMRG-in-DFT framework offers a distinct approach compared to utilizing the PBE functional, as detailed in [latex]Eq. (53)[/latex].](https://arxiv.org/html/2603.05303v1/2603.05303v1/x6.png)
A new analysis reveals that the primary obstacle to achieving exact solutions in wavefunction-in-DFT methods isn’t technical limitations, but the inherent challenges in accurately modeling electron correlation.
![The study maps the chiral phase diagram of Quantum Chromodynamics (QCD) using a novel framework-detailed by solid lines-and validates its findings against established benchmarks from miniDSE, functional Renormalization Group (fRG), and Dyson-Schwinger Equation (DSE) methods-represented by colored markers-for both [latex]2+1[/latex] and [latex]2+1+1[/latex] flavor configurations, including the incorporation of a charm loop to refine accuracy.](https://arxiv.org/html/2603.04728v1/2603.04728v1/x5.png)
![The probability density at the point of bounce, [latex]|\psi(T_b,v)|^2[/latex], exhibits distinct variations across different values of η, while maintaining a minimal value of σ, and occurs at a significantly increased volume-approximately 2000-compared to prior configurations.](https://arxiv.org/html/2603.04995v1/2603.04995v1/BounceLargeVb_rho3.png)

![Homomorphic encryption of sparse matrix-vector multiplication (SpMV) in compressed sparse row (CSR) format introduces substantial computational overhead, as each element-wise product, while achievable, necessitates a costly homomorphic rotation and multiplication for subsequent aggregation-a limitation stemming from the inability to efficiently combine encrypted partial results without incurring these operations on every addition required to construct the final encrypted vector sum [latex] \sum_{j=1}^{n} A_{ij} x_j [/latex].](https://arxiv.org/html/2603.04742v1/2603.04742v1/x1.png)



