Related papers: Coordinate descent full configuration interaction
Finding the ground state of a fermionic Hamiltonian using quantum Monte Carlo is a very difficult problem, due to the Fermi sign problem. While still scaling exponentially, full configuration-interaction Monte Carlo (FCI-QMC) mitigates some…
In this paper we consider the problem of minimizing a convex function using a randomized block coordinate descent method. One of the key steps at each iteration of the algorithm is determining the update to a block of variables. Existing…
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core…
To compute the spatially distributed dielectric constant from the backscattering data, we study a coefficient inverse problem for a 1D hyperbolic equation. To solve the inverse problem, we establish a new version of Carleman estimate and…
We propose a novel deformation corrected compressed sensing (DC-CS) framework to recover dynamic magnetic resonance images from undersampled measurements. We introduce a generalized formulation that is capable of handling a wide class of…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
The difference-of-convex algorithm (DCA) is a well-established nonlinear programming technique that solves successive convex optimization problems. These sub-problems are obtained from the difference-of-convex~(DC) decompositions of the…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
Inter-cell interference (ICI) suppression is critical for multi-cell multi-user networks. In this paper, we investigate advanced precoding techniques for coordinated multi-point (CoMP) with downlink coherent joint transmission, an effective…
Conformal energy minimization is an efficient approach to compute conformal parameterization. In this paper, we develop a stable algorithm to compute conformal parameterization of simply connected open surface, termed Stable Discrete…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
This paper focuses on the problem of spacecraft attitude control in the presence of time-varying parameter uncertainties and multiple constraints, accounting for angular velocity limitation, performance requirements, and input saturation.…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
We present a method to match three dimensional shapes under non-isometric deformations, topology changes and partiality. We formulate the problem as matching between a set of pair-wise and point-wise descriptors, imposing a continuity prior…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…