Related papers: Flexibility of the quasi-non-uniform exchange-corr…
Structure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, computational cost limits the accuracy of shielding predictions,…
We present a "module-based hybrid" Uncertainty Quantification (UQ) framework for general nonlinear multi-physics simulation. The proposed methodology, introduced in [\hyperlink{ref1}{1}], supports the independent development of each…
We extend the qubit-efficient encoding presented in [Tan et al., Quantum 5, 454 (2021)] and apply it to instances of the financial transaction settlement problem constructed from data provided by a regulated financial exchange. Our methods…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
We study an integrable model of one-dimensional strongly correlated electrons at finite temperature by explicit calculation of the correlation lengths of various correlation functions. The model is invariant with respect to the quantum…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
Athermal elastic moduli of soft sphere packings are known to exhibit universal scaling properties near the unjamming point, most notably the vanishing of the shear-to-bulk moduli ratio $G/B$ upon decompression. Interestingly, the smallness…
We initiate the study of equilibration rates of strongly coupled quark-gluon plasmas in the absence of conformal symmetry. We primarily consider a supersymmetric mass deformation within ${\cal N}=2^{*}$ gauge theory and use holography to…
Open phononic systems including resonators radiating inside an unbounded medium support localized phonons characterized by a complex frequency. In this context, the concept of elastic quasinormal mode (QNM) arises naturally, as in the cases…
A theoretical framework for the calculation of shear and bulk viscosities of hadronic matter at finite temperature is presented. The framework is based on the quasi-particle picture. It allows for an arbitrary number of hadron species with…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
Quantum neural network (QNN) models have received increasing attention owing to their strong expressibility and resistance to overfitting. It is particularly useful when the size of the training data is small, making it a good fit for…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
We study quasifinite highest weight modules over the supersymmetric extension of the $W_{1+\infty}$ algebra on the basis of the analysis by Kac and Radul. We find that the quasifiniteness of the modules is again characterized by…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
Quantum anomalous Hall insulator/superconductor heterostructures emerged as a competitive platform to realize topological superconductors with chiral Majorana edge states as shown in recent experiments [He et al. Science {\bf 357}, 294…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…