Related papers: A Conceptual DFT Approach Towards Developing New Q…
We employ a generalized Dicke model to study theoretically the quantum criticality of an extended two-level atomic ensemble interacting with a single-mode quantized light field. Effective Hamiltonians are derived and diagonalized to…
The future neutrino research program will require improved precision. A major source of uncertainty is the interaction of neutrinos with nuclei that serve as targets for such experiments. Broadly speaking, this interaction often depends,…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
The quantum statistical parton distributions approach proposed more than one decade ago is revisited by considering a larger set of recent and accurate Deep Inelastic Scattering experimental results. It enables us to improve the description…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
Scalable quantum-classical embedding is essential for chemically meaningful simulations on near-term NISQ hardware. Using QDFT, we show systematic recovery of correlation energy relative to the DFT baseline, benchmarked against CCSD in a…
The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
Mathematical models of thrombosis are currently used to study clinical scenarios of pathological thrombus formation. Most of these models involve inherent uncertainties that must be assessed to increase the confidence in model predictions…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
We explore the phenomenological quark-lepton mass matrices, which are devised following the S$_3$ flavour symmetry principle, yet fully consistent with SU(5) gauge models with the Higgs particles of {\bf 5}, {\bf 45} and their conjugates.…
In this study, we added vacancies adjacent to a Si/Ge interface to create a disordered structure. The structure was then relaxed using various strategies. We applied Procrustes shape analysis for disorder quantification and identifying…
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more computationally demanding but accurate correlated wavefunction theory. To date, however, no single density…
Two-dimensional materials-based field-effect transistors (2DM-FETs) exhibit both ambipolar and unipolar transport types. To physically and compactly cover both cases, we put forward a quasi-Fermi-level phase space (QFLPS) approach to model…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
Data-driven approaches coupled with physical knowledge are powerful techniques to model systems. The goal of such models is to efficiently solve for the underlying field by combining measurements with known physical laws. As many systems…
The fundamental relationship of the atomic structure (represented by its atomic property parameters, APPs) and its physical properties of a specific inorganic substance can be realized in the bottom-up data-centric and the top-down…
The data on transverse momentum integrated hadron yields in different multiplicity classes of p+p collisions at $\sqrt{s}=7$ TeV have been analyzed to extract the chemical freeze-out parameters using a thermal model. The chemical freeze-out…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…