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A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
We study the short-range nucleon-nucleon interaction in a nonrelativistic chiral constituent quark model by diagonalizing a Hamiltonian containing a linear confinement and a Goldstone boson exchange interaction between quarks. A finite…
Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
A recently introduced approach to the gravitational dynamics of binary systems involves intricate integrals, linked to nonlocal-in-time interactions arising at the 5-loop level of classical gravitational scattering. We complete the…
Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of…
We use the functional renormalization group equation for the effective average action to study the non-Gaussian renormalization group fixed points (NGFPs) arising within the framework of f(R)-gravity minimally coupled to an arbitrary number…
Functional brain network (FBN) modeling often relies on local pairwise interactions, whose limitation in capturing high-order dependencies is theoretically analyzed in this paper. Meanwhile, the computational burden and heuristic nature of…
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We study the short-range nucleon-nucleon interaction in a nonrelativistic chiral constituent quark model by diagonalizing a Hamiltonian containing a linear confinement and a Goldstone boson exchange interaction between quarks. A finite…
In the last years there has been a great interest in magnetic systems formed by a cluster of transition metal ions covalently bonded via superexchange bridges, embedded in a large organic molecule. Following the synthesis and the structural…
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…
Motivated by the recent experimental progress in exploring the use of a nitrogen-vacancy (NV) center in diamond as a quantum computing platform, we propose schemes for fast and high-fidelity entangling gates on this platform. Using both…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
We calculate n alpha phase-shifts and scattering observables in the resonating-group method, using the nuclear-matter G-matrix of an SU_6 quark-model NN interaction. The G-matrix is generated in the recent energy-independent procedure of…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…