相关论文: Hybrid atomic orbital basis from first principles:…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Multi-orbital optical lattices have been attracting rapidly growing research interests in the last several years, providing fascinating opportunities for orbital-based quantum simulations. Here, we consider bosonic atoms loaded in the…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
Numerical relativity (NR) simulations of binary black holes provide precise waveforms, but are typically too computationally expensive to produce waveforms with enough orbits to cover the whole frequency band of gravitational-wave…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
The dominantly orbital state method allows a semiclassical description of quantum systems. At the origin, it was developed for two-body relativistic systems. Here, the method is extended to treat two-body Hamiltonians and systems with three…
Harmonic inversion is introduced as a powerful tool for both the analysis of quantum spectra and semiclassical periodic orbit quantization. The method allows to circumvent the uncertainty principle of the conventional Fourier transform and…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
We propose a hybrid approach to simulate quantum many body dynamics by combining Trotter based quantum algorithm with classical dynamic mode decomposition. The interest often lies in estimating observables rather than explicitly obtaining…
A many body Hamiltonian comprising pairing, quadrupole-quadrupole and spin-spin interaction is treated within a projected spherical basis with the aim of describing the detailed structure of the magnetic states of orbital and spin-flip…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
High order terms in the electromagnetic multipole development expose a stabilizing mechanism for the atomic orbitals in the presence of the ZPF-background. Boyer and Puthoff set forward the idea that for the Bohr orbits in the hydrogen…