Related papers: Quantum Monte Carlo, Density Functional Theory, an…

Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…

We study the problem of an impurity in fully polarized (spin-up) low density neutron matter with the help of an accurate quantum Monte Carlo method in conjunction with a realistic nucleon-nucleon interaction derived from chiral effective…

We have constructed a nuclear equation of state (EOS) that includes a full nuclear ensemble for use in core-collapse supernova simulations. It is based on the EOS for uniform nuclear matter that two of the authors derived recently, applying…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…

Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…

Equation of state (EOS) of pure neutron matter (PNM) is studied in QCD sum rules (QCDSR). It is found that the QCDSR results on EOS of PNM are in good agreement with predictions by current advanced microscopic many-body theories. Moreover,…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly, we find it crucial to account for proper core-valence…

We present a probabilistic model for the QCD critical endpoint (CEP) and the equation of state (EOS) at $\beta$-equilibrium, constrained by neutron-star observations. Using a hybrid framework that combines the holographic V-QCD model with…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

The classical nucleation theory (CNT) and its modified versions provide a convenient framework for describing the nucleation process under the capillary approximation. However, these models often predict nucleation rates that depart…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

We present clear numerical evidence for the coexistence of metallic and insulating dynamical mean field theory(DMFT) solutions in a half-filled single-band Hubbard model with bare semicircular density of states at finite temperatures.…

The equation of state (EOS) for neutron star (NS) crusts is studied in the Thomas-Fermi (TF) approximation using the EOS for uniform nuclear matter obtained by the variational method with the realistic nuclear Hamiltonian. The parameters…

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…

Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…

We present the first successful functional renormalization group(FRG)-aided density-functional (DFT) calculation of the equation of state (EOS) of an infinite nuclear matter (NM) in (1+1)-dimensions composed of spinless nucleons. We give a…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

The nuclear mean-field potentials obtained in the Hartree-Fock method with different choices of the in-medium nucleon-nucleon (NN) interaction have been used to study the equation of state (EOS) of the neutron star (NS) matter. The EOS of…