Related papers: How specific exponential type orbitals recently be…
In the present article, we review a continual effort on generalization of the Trotter formula to higher-order exponential product formulas. The exponential product formula is a good and useful approximant, particularly because it conserves…
The Product of Exponentials (PoE) formula is a mathematical tool that is used extensively in robotics. The virtue of using the exponential mapping, Lie Algebra and screw theory is that it allows an elegant and concise way of describing the…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
The symmetry-constrained response tensors on transport, optical, and electromagnetic effects are of central importance in condensed matter physics because they can guide experimental detections and verify theoretical calculations. These…
In this work, we experimentally investigate spin and orbital torque phenomena using the spin-torque ferromagnetic resonance (ST-FMR) technique in a series of bilayer systems composed of different normal metal (NM) materials. Permalloy (Py)…
We consider to detect the electron spin of a doped atom, i.e., a nitrogen or a phosphorus, caged in a fullerene by currently available technique of the scanning tunneling microscope (STM), which actually corresponds to the readout of a…
Astronomical observations place increasingly tighter and more diverse constraints on the properties of neutron stars (NS). Examples include observations of radio or gamma-ray pulsars, accreting neutron stars and x-ray bursts, magnetar giant…
The quantum description of a particle moving in a deformed potential is investigated. A pseudostate (PS) basis is used to represent the states of the composite system. This PS basis is obtained by diagonalizing the system Hamiltonian in a…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
This revisit gives a survey on the analytical methods for the inverse exponential Radon transform which has been investigated in the past three decades from both mathematical interests and medical applications such as nuclear medicine…
Gravitational-wave observations of binary neutron-star (BNS) mergers have the potential to revolutionize our understanding of the nuclear equation of state (EOS) and the fundamental interactions that determine its properties. However,…
In this article we build a metric for a classical general relativistic electron model with QED corrections. We calculate the stress-energy tensor for the radiative corrections to the Coulomb potential in both the near-field and far-field…
Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…
Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with…
Coherent elastic neutrino-nucleus scattering (CEvNS) can be used to determine the neutron part of nuclear form factors, unlocking intrinsic properties of nuclear structure. In contrast with other such methods, CEvNS is free from both strong…
In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of…
We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…