Related papers: Large-scale relativistic complete active space sel…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
A Gaussian operator representation for the many body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett, v93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this…
First-order optimization algorithms can be considered as a discretization of ordinary differential equations (ODEs) \cite{su2014differential}. In this perspective, studying the properties of the corresponding trajectories may lead to…
We introduce 1-RDMFT in the canonical ensemble and then proceed to approximate the interacting ensemble by a non-interacting ensemble that maximizes the entropy, independently of temperature. Bosonic and Fermionic Sinkhorn algorithms are…
We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions…
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but…
This report investigates the fitting of the Hessian or its inverse for stochastic optimizations using a Hessian fitting criterion derived from the preconditioned stochastic gradient descent (PSGD) method. This criterion is closely related…
In this paper, an efficient modified Newton type algorithm is proposed for nonlinear unconstrianed optimization problems. The modified Hessian is a convex combination of the identity matrix (for steepest descent algorithm) and the Hessian…
We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in…
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue…
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
We derive a minimal port-Hamiltonian formulation of a general class of interacting particle systems driven by alignment and potential-based force dynamics which include the Cucker-Smale model with potential interaction and the second order…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
This article presents a rigorous analysis for efficient statistically accurate algorithms for solving the Fokker-Planck equations associated with high-dimensional nonlinear turbulent dynamical systems with conditional Gaussian structures.…
Inspired by the recent paper (L. Ying, Mirror descent algorithms for minimizing interacting free energy, Journal of Scientific Computing, 84 (2020), pp. 1-14),we explore the relationship between the mirror descent and the variable metric…