Related papers: Analytic gradients for natural orbital functional …
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
We implement the effective field theory for gravitating spinning objects in the post-Newtonian scheme at the next-to-next-to-leading order level to derive the gravitational spin-orbit interaction potential at the third and a half…
As part of a program to study odd-A nuclei in the Hartree-Fock-Bogoliubov (HFB) theory, we have developed a new calculational tool to find the HFB minima of odd-A nuclei based on the gradient method and using interactions of Gogny's form.…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
Work within this thesis advances optimal control algorithms for application to magnetic resonance systems. Specifically, presenting a quadratically convergent version of the gradient ascent pulse engineering method. The work is formulated…
It is well known that for gradient systems in Euclidean space or on a Riemannian manifold, the energy decreases monotonically along solutions. In this letter we derive and analyse functionally fitted energy-diminishing methods to preserve…
Multi-task learning through composite loss functions is fundamental to modern deep learning, yet optimizing competing objectives remains challenging. We present new theoretical and practical approaches for addressing directional conflicts…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
Starting from the recently obtained 2PN accurate forms of the energy and angular momentum fluxes from inspiralling compact binaries, we deduce the gravitational radiation reaction to 2PN order beyond the quadrupole approximation - 4.5PN…
Accurate waveform models are crucial for gravitational-wave data analysis, and since spin has a significant effect on the binary dynamics, it is important to improve the spin description in these models. In this paper, we derive the…
The optimization of physical parameters serves various purposes, such as system identification and efficiency in developing devices. Spin-torque oscillators have been applied to neuromorphic computing experimentally and theoretically, but…
A new formalism, called "tensor optimized Fermi sphere (TOFS) method", is developed to treat the nuclear matter using a bare interaction among nucleons. In this method, the correlated nuclear matter wave function is taken to be a power…
Using equations of motion accurate to the third post-Newtonian (3PN) order (O(v/c)^6 beyond Newtonian gravity), we derive expressions for the total energy E and angular momentum J of the orbits of compact binary systems (black holes or…
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the…
The dynamical behavior of spacecraft around asteroids is a key element in design of such missions. An asteroid's irregular shape, non-spherical mass distribution and its rotational sate make the dynamics of spacecraft quite complex. This…
We compute from chiral two- and three-nucleon interactions the energy per particle of symmetric nuclear matter and pure neutron matter at third-order in perturbation theory including self-consistent second-order single-particle energies.…
A collision-based hybrid algorithm for the discrete ordinates approximation of the neutron transport equation is extended to the multigroup setting. The algorithm uses discrete energy and angle grids at two different resolutions and…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…