Related papers: Orbital optimisation in xTC transcorrelated method…
We develop a biorthogonal linear-scaling algorithm for a transcorrelated method based on the localized nature of transformed orbitals. The transcorrelated method, which employs a similarity-transformed Hamiltonian referred to as a…
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 work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers.…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
This paper presents a control methodology for achieving orbital stabilization with simultaneous time synchronization of periodic trajectories in underactuated robotic systems. The proposed approach extends the classical transverse…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
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 a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
In this paper we study the problem of designing periodic orbits for a special class of hybrid systems, namely mechanical systems with underactuated continuous dynamics and impulse events. We approach the problem by means of optimal control.…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
In this paper, we improve upon a method for optimal control of quadrupedal robots which utilizes a full-order model of the system. The original method utilizes offline nonlinear optimal control to synthesize a control scheme which…
This paper presents a simple approach to low-thrust optimal-fuel and optimal-time transfer problems between two elliptic orbits using the Cartesian coordinates system. In this case, an orbit is described by its specific angular momentum and…
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce…
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…
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which results in up to three-body integrals. The coupled cluster…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
The use of regional coverage satellite constellations is on the rise, urging the need for an optimal constellation design method for complex regional coverage. Traditional constellations are often designed for continuous global coverage,…