Related papers: Orbital Optimization in the Active Space Decomposi…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
The objective of this paper is to provide a pedagogical framework for the phenomenon of orbital decay of satellites in low Earth orbit. The dynamics of orbital decay are derived considering atmospheric drag as the only dissipative mechanism…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
This work deals with planar dynamical systems with and without noise. In the first part, we seek to gain a refined understanding of such systems by studying their differential-geometric transformation properties under an arbitrary smooth…
A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Given the increasing need for large aperture antennas in space missions, the difficulty of fitting such structures into small launch vehicles has prompted the design of deployable antenna systems. The thesis introduces a new Triple Scissors…
We present a quantum Monte-Carlo simulation for a pumped atom in a strong coupling cavity with dissipation, where two ordered spatial modes are formed for the atomic probability density, with the peaks distributed either only in the odd…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…
Recent findings on retrograde co-orbital mean-motion resonances in the Earth-Moon system, highlight the potential use of spacecraft in retrograde resonances. Based on these discoveries, this study investigates retrograde co-orbital…
In this work, we demonstrate how differentiable stochastic sampling techniques developed in the context of deep Reinforcement Learning can be used to perform efficient parameter inference over stochastic, simulation-based, forward models.…
Fractional-order stochastic gradient descent (FOSGD) leverages fractional exponents to capture long-memory effects in optimization. However, its utility is often limited by the difficulty of tuning and stabilizing these exponents. We…
This paper discusses the predictive capability of Dynamic Mode Decomposition (DMD) in the context of orbital mechanics. The focus is specifically on the Hankel variant of DMD which uses a stacked set of time-delayed observations for system…
We develop mean-field kinetic equations for a lattice gas model of a binary alloy with vacancies (ABv model) in which diffusion takes place by a vacancy mechanism. These equations are applied to the study of phase separation of finite…
Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…
The collision avoidance constraints are prominent as non-convex, non-differentiable, and challenging when defined in optimization-based motion planning problems. To overcome these issues, this paper presents a novel non-conservative…