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Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Hamiltonian Truncation (a.k.a. Truncated Spectrum Approach) is an efficient numerical technique to solve strongly coupled QFTs in d=2 spacetime dimensions. Further theoretical developments are needed to increase its accuracy and the range…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
The Theory of Functional Connections (TFC) is a functional interpolation framework founded upon the so-called constrained expression: a functional that expresses the family of all possible functions that satisfy some user-specified, linear…
DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational…
We determine the accuracy of the conformal flatness (IWM-CFC) approximation for the case of single, but strongly differentially rotating relativistic stars. We find that for the fastest rotating and most relativistic polytropic models, the…
We propose new approach for treatment of local and non-local interactions in correlated electronic systems, which uses self-energy and the two-particle irreducible vertices, obtained from (extended) dynamical mean-field theory, as an input…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…
We propose a novel scheme for combining efficiently the truncated-unity functional renormalization group (TUFRG) and the mean-field theory. It follows a method of Wang, Eberlein and Metzner that uses only the two-particle irreducible part…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
Over the last couple of decades, there has been a surge in various approaches to multiple-point statistics simulation, commonly referred to as MPS. These methods have aimed to improve several critical aspects of realism in the results,…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering this dissociation limit, previous work has shown that…
We present a simple method for \emph{a posteriori} removal of a significant fraction of the density-fitting error from the calculated total coupled-cluster energies. The method treats the difference between the exact and density-fitted…
Fused Gromov-Wasserstein (FGW) distances provide a principled framework for comparing objects by jointly aligning structure and node features. However, existing FGW formulations treat all features uniformly, which limits interpretability…
The matching distance is a computationally tractable topological measure to compare multi-filtered simplicial complexes. We design efficient algorithms for approximating the matching distance of two bi-filtered complexes to any desired…
Full waveform inversion (FWI) is an iterative identification process that serves to minimize the misfit of model-based simulated and experimentally measured wave field data, with the goal of identifying a field of parameters for a given…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
In this paper, we propose a new spectral decomposition method to simulate waves propagating in complicated waveguides. For the numerical solutions of waveguide scattering problems, an important task is to approximate the…