相关论文: Coordinate Descent Full Configuration Interaction …

Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…

We study the problem of optimal state-feedback tracking control for unknown discrete-time deterministic systems with input constraints. To handle input constraints, state-of-art methods utilize a certain nonquadratic stage cost function,…

The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…

Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of…

This paper presents a sequential convex programming (SCP) framework for ensuring the continuous-time satisfaction of compound state-triggered constraints, a subset of logical specifications, in the powered descent guidance (PDG) problem.…

This paper introduces a new method for minimizing matrix-smooth non-convex objectives through the use of novel Compressed Gradient Descent (CGD) algorithms enhanced with a matrix-valued stepsize. The proposed algorithms are theoretically…

Delta-self-consistent field theory (delta-SCF) is a conceptually simple and computationally inexpensive method for finding excited states. Using the maximum overlap method to guide optimization of the excited state, delta-SCF has been shown…

This paper introduces an interacting-particle optimization method tailored to possibly non-convex composite optimization problems, which arise widely in signal processing. The proposed method, \emph{ProxiCBO}, integrates consensus-based…

Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…

We present optimal control protocols to prepare different many-body quantum states of Rydberg atoms in optical lattices. Specifically, we show how to prepare highly ordered many-body ground states, GHZ states as well as some superposition…

In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…

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…

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…

We present a novel, practical, and provable approach for solving diagonally constrained semi-definite programming (SDP) problems at scale using accelerated non-convex programming. Our algorithm non-trivially combines acceleration motions…

A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…

We propose an algorithm for low Mach number reacting flows subjected to electric field that includes the chemical production and transport of charged species. This work is an extension of a multi-implicit spectral deferred correction…

The one-dimensional configuration coordinate model (1D-CCM) is widely used for the analysis of photoluminescence in molecules and doped solids, and relies on a linear combination of the equilibrium nuclear configurations of ground and…

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…

Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…

For one-dimensional systems with delta-contact interactions, the convergence of the exact-diagonalization method is tested with a basis of harmonic oscillator eigenfunctions with frequency $\Omega$ optimized through the minimization of the…