Related papers: Orbital Optimization in Selected Configuration Int…
In this paper we propose a method to improve the accuracy of trajectory optimization for dynamic robots with intermittent contact by using orthogonal collocation. Until recently, most trajectory optimization methods for systems with…
In this paper, we propose closed-form precoding schemes with optimal performance for constructive interference (CI) exploitation in the multiuser multiple-input single-output (MU-MISO) downlink. We first consider an optimization where we…
This paper presents a novel contact-implicit trajectory optimization method using an analytically solvable contact model to enable planning of interactions with hard, soft, and slippery environments. Specifically, we propose a novel contact…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry optimization and minimum-energy conical…
Designing spacecraft trajectories remains challenging in the presence of stochastic effects such as maneuver execution errors and observation uncertainties. Although covariance control and belief-space planning provide useful tools for…
The appropriate design, construction, and operation of carbon capture and storage (CCS) and enhanced oil recovery (EOR) processes require a deep understanding of the resulting phases behavior in hydrocarbons-CO_2 multi-component mixtures…
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter…
In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…
Optimization of low-thrust trajectories that involve a larger number of orbit revolutions is considered a challenging problem. This paper describes a high-precision symplectic method and optimization techniques to solve the minimum-energy…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
In this work we propose a novel approach to solve the Schr\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach…
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…
Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic Schr{\"o}dinger equation with quantum computers. In…
We present a new, non-variational orbital-optimization scheme for the Antisymmetric Product of one-reference orbital Geminal wave function. Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration…
We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…
A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim. Acta, 79, 1-42, 1991). By increasing…
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…