Related papers: Configuration Mixing within the Energy Density Fun…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
A generalized formulation of non-relativistic quantum mechanics is developed within multidimensional geometric (NG) frameworks characterized by a power-law dispersion relation \(E \propto |p|^{j}\), where \(j = N - 1\). Starting from the…
We develop an approach to compute observables beyond the linear regime of dark matter perturbations for general dark energy and modified gravity models. We do so by combining the Effective Field Theory of Dark Energy and Effective Field…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
In this paper the nuclear configurational entropy of the energy--energy correlation function is scrutinized, in $e^+e^-$ collisions to hadrons in the back-to-back region, within the QCD perturbative theory. The critical points of the…
This study addresses the inverse problem of parameter estimation for Stochastic Differential Equations (SDEs) by minimizing a regularized discrepancy functional via Stochastic Gradient Descent (SGD). To achieve computational efficiency, we…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Energy momentum tensors of higher-derivative free scalar conformal field theories in flat spacetime are discussed. Two algorithms for the computation of energy momentum tensors are described, which accomplish different goals: the first is…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
This article discusses a mixed FE technique for 3D nonlinear elasticity using a Hu-Washizu (HW) type variational principle. Here, the deformed configuration and sections from its cotangent bundle are taken as additional input arguments. The…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
Large-scale calculation based on the multi-configuration Skyrme density functional theory is performed for the light N=Z even-even nucleus, 12C. Stochastic procedures and the imaginary-time evolution are utilized to prepare many Slater…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
Ensuring the safe and reliable operation of integrated electricity and gas systems (IEGS) requires dynamic energy flow (DEF) simulation tools that achieve high accuracy and computational efficiency. However, the inherent strong nonlinearity…
We report the first study of restoration of rotational symmetry and fluctuations of the quadrupole deformation in the framework of relativistic mean-field models. A model is developed which uses the generator coordinate method to perform…
Elements of nuclear symmetry energy evaluated from different energy density functionals parametrized by fitting selective bulk properties of few representative nuclei are seen to vary widely. Those obtained from experimental data on nuclear…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…