相关论文: Deformation properties of the BCP energy density f…

The microscopic center-of-mass (c.m.) correction energies for nuclei ranging from Oxygen to Calcium are systematically calculated by both spherical and axially deformed relativistic mean-field (RMF) models with the effective interaction…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work,…

We describe the fissioning dynamics of Pu240 from a configuration in the proximity of the outer fission barrier to full scission and the formation of the fragments within an implementation of density functional theory extended to superfluid…

We review recent B physics results from the CDF and Dzero experiments in p-pbar collisions at sqrt(s) = 1.96 TeV. Using a data sample of 1.4-6.0 fb-1 collected by the CDF II detector we present searches for New Physics in Bs sector and some…

The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…

The Fermi constant ($G_F$) is extremely well measured through the muon lifetime, defining one of the key fundamental parameters in the Standard Model (SM). Therefore, to search for physics beyond the SM (BSM) via $G_F$, the constraining…

Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…

I present a review on non relativistic effective energy--density functionals (EDFs). An introductory part is dedicated to traditional phenomenological functionals employed for mean--field--type applications and to several extensions and…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and electric transition rates in eight neutron-rich isotopic chains -- Ra, Th, U, Pu, Cm, Cf, Fm, and No -- are systematically analyzed using a…

A complete high precision set of deuteron analyzing powers for elastic deuteron-proton ($dp$) scattering at 250 MeV/nucleon (MeV/N) has been measured. The new data are presented together with data from previous measurements at 70, 100, 135…

Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local…

This talk reviews recent theoretical and experimental results for elastic electron deuteron scattering (yielding the deuteron form factors), threshold electrodisintegration ($e+d\to e'+p+n$ where the mass of the final $np$ pair, $W$, is…

We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…

Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…

Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…

Recent STAR data on the bulk observables in the energy range of the Beam-Energy Scan Program at the Relativistic Heavy-Ion Collider are analyzed within the model of the three-fluid dynamics (3FD). The simulations are performed with…

The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is well known to break the spin symmetry at the Coulson-Fischer…