Related papers: Advancing Natural Orbital Functional Calculations …
We use an effective field theory (EFT) approach to calculate the next to leading order (NLO) gravitational spin-orbit interaction between two spinning compact objects. The NLO spin-orbit interaction provides the most computationally complex…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
This paper introduces two new algorithms to accurately estimate the process noise covariance of a discrete-time Kalman filter online for robust orbit determination in the presence of dynamics model uncertainties. Common orbit determination…
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…
Background: The equation of state (EoS) of nucleonic matter is central for the understanding of bulk nuclear properties, the physics of neutron star crusts, and the energy release in supernova explosions. Purpose: This work presents…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
The recently proposed natural orbital functional second-order M{\o}ller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with significant multiconfigurational character. We test its…
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
By using band structure calculations of quantum mechanical theory, some important peaks of DoS (Density of States) were obtained and classified based on crystal structure laws of cuprate superconductivity. In particular, the orbital…
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…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…
As deep neural network (DNN) models grow ever-larger, they can achieve higher accuracy and solve more complex problems. This trend has been enabled by an increase in available compute power; however, efforts to continue to scale electronic…
Probabilistic optimal power flow (POPF) is an important analytical tool to ensure the secure and economic operation of power systems. POPF needs to solve enormous nonlinear and nonconvex optimization problems. The huge computational burden…
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…