Related papers: Coordinate descent full configuration interaction
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
We are interested in solving the Asymmetric Eigenvalue Complementarity Problem (AEiCP) by accelerated Difference-of-Convex (DC) algorithms. Two novel hybrid accelerated DCA: the Hybrid DCA with Line search and Inertial force (HDCA-LI) and…
The correlation discrete variable representation (CDVR) enables efficient quantum dynamics calculation with the multi-layer multi-configurational time-dependent Hartree (MCTDH) approach on general potential energy surfaces. It employs a…
The certified descent algorithm (CDA) is a gradient-based method for shape optimization which certifies that the direction computed using the shape gradient is a genuine descent direction for the objective functional under analysis. It…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
The block coordinate descent (BCD) method is widely used for minimizing a continuous function f of several block variables. At each iteration of this method, a single block of variables is optimized, while the remaining variables are held…
Coordinate descent algorithms solve optimization problems by successively performing approximate minimization along coordinate directions or coordinate hyperplanes. They have been used in applications for many years, and their popularity…
In this paper, we design and apply novel inexact adaptive algorithms to deal with minimizing difference-of-convex (DC) functions in Hilbert spaces. We first introduce I-ADCA, an inexact adaptive counterpart of the well-recognized DCA…
In this paper, we propose an inexact block coordinate descent algorithm for large-scale nonsmooth nonconvex optimization problems. At each iteration, a particular block variable is selected and updated by inexactly solving the original…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
In this paper, we propose an optimization-based method for robust phase retrieval problem where the goal is to estimate an unknown signal from a quadratic measurement corrupted by outliers. To enhance the robustness of existing optimization…
We propose Adaptive Compressed Gradient Descent (AdaCGD) - a novel optimization algorithm for communication-efficient training of supervised machine learning models with adaptive compression level. Our approach is inspired by the recently…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
In this paper we explore the use of block coordinate descent (BCD) to optimize the centroidal momentum dynamics for dynamically consistent multi-contact behaviors. The centroidal dynamics have recently received a large amount of attention…
In this work, we present a time-dependent (TD) selected configuration interaction method based on our recently-introduced adaptive configuration interaction (ACI). We show that ACI, in either its ground or excited state formalisms, is…
Digital Volume Correlation (DVC) is widely used for the analysis of three-dimensional displacement and strain fields based on CT scans. However, the applicability of DVC methods is limited when it comes to geomaterials: CT speckles are…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…