相关论文: QUANTUM ESPRESSO implementation of the RPA-based f…

Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…

Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…

Quaternionic signal processing provides powerful tools for efficiently managing color signals by preserving the intrinsic correlations among signal dimensions through quaternion algebra. In this paper, we address the quaternionic phase…

Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and…

The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…

Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…

We present an approach for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, we obtain…

Estimating a quantum phase is a necessary task in a wide range of fields of quantum science. To accomplish this task, two well-known methods have been developed in distinct contexts, namely, Ramsey interferometry (RI) in atomic and…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

Random Phase Approximation (RPA) is the basic method for calculation of excited states of nuclei over the Hartree-Fock ground state, suitable also for energy density functionals (EDF or DFT). We developed a convenient formalism for…

Background: To access selected excited states of nuclei, within the framework of nuclear density functional theory, the quasiparticle random phase approximation (QRPA) is commonly used. Purpose: We present a computationally efficient, fully…

We have calculated the strength distributions of the dipole response in spherical nuclei, ranging all over the periodic table. The calculations were performed within two microscopic models: the discretized quasiparticle random phase…

While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…

We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…

We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…

Phase separation of the ultrasoft restricted primitive model (URPM) with Gaussian charges is re-investigated in the random phase approximation (RPA)---the 'Level A' approximation discussed by Nikoubashman, Hansen and Kahl [J. Chem. Phys.…

Many-body techniques for the calculation of quasielastic nuclear matter response functions in the fully antisymmetrized random phase approximation on a Hartree-Fock basis are discussed in detail. The methods presented here allow for an…

Quantum phase estimation (QPE) is one of the most important subroutines in quantum computing. In general applications, current QPE algorithms either suffer an exponential time overload or require a set of - notoriously quite fragile - GHZ…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

The self-consistent random phase approximation (RPA) approach with the residual interaction derived from a relativistic point-coupling energy functional is applied to evaluate the isospin symmetry-breaking corrections {\delta}c for the…