Related papers: Accelerating inverse Kohn-Sham calculations using …
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
We study the reduced density matrix of the $\mathfrak{sl}_3$-invariant fundamental exchange model by means of a novel reduced quantum Knizhnik-Zamolodchikov equation. This gives us insight into the algebraic structure and explicit results…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
Inverse statistical-mechanical methods have recently been employed to design optimized short-ranged radial (isotropic) pair potentials that robustly produce novel targeted classical ground-state many-particle configurations. The target…
We address the inverse problem of cosmic large-scale structure reconstruction from a Bayesian perspective. For a linear data model, a number of known and novel reconstruction schemes, which differ in terms of the underlying signal prior,…
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…
The Keller-Segel (KS) chemotaxis system is used to describe the overall behavior of a collection of cells under the influence of chemotaxis. However, solving the KS chemotaxis system and generating its aggregation patterns remain…
We describe a reverse integration approach for the exploration of low-dimensional effective potential landscapes. Coarse reverse integration initialized on a ring of coarse states enables efficient "navigation" on the landscape terrain:…
As the number of processor cores on supercomputers becomes larger and larger, algorithms with high degree of parallelism attract more attention. In this work, we propose a novel space-time coupled algorithm for solving an inverse problem…
Most high order computational fluid dynamics (CFD) methods for compressible flows are based on Riemann solver for the flux evaluation and Runge-Kutta (RK) time stepping technique for temporal accuracy. The main advantage of this kind of…
When solving linear systems $Ax=b$, $A$ and $b$ are given, but the measurements $b$ often contain corruptions. Inspired by recent work on the quantile-randomized Kaczmarz method, we propose an acceleration of the randomized Kaczmarz method…
The practical success of polynomial-time tensor network methods for computing ground states of certain quantum local Hamiltonians has recently been given a sound theoretical basis by Arad, Landau, Vazirani, and Vidick. The convergence…
The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state energies simultaneously for atoms, molecules, surfaces, and…
The rate constant matrix contraction (RCMC) method, proposed by Sumiya et al. (2015, 2017), enables fast and numerically stable simulations of chemical kinetics on large-scale reaction path networks. Later, Iwata et al. (2023)…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
We propose a new class of fast Krasnoselkii--Mann methods with variance reduction to solve a finite-sum co-coercive equation $Gx = 0$. Our algorithm is single-loop and leverages a new family of unbiased variance-reduced estimators…
Recursive Marginal Quantization (RMQ) allows fast approximation of solutions to stochastic differential equations in one-dimension. When applied to two factor models, RMQ is inefficient due to the fact that the optimization problem is…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
The Kaczmarz method is an efficient iterative algorithm for large-scale linear systems. However, its linear convergence rate suffers from ill-conditioned problems and is highly sensitive to the smallest nonzero singular value. In this work,…
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…