Related papers: Space partitioning of exchange-correlation functio…
The main challenge in computing inclusive cross sections and decay spectra in QCD is posed by kinematic thresholds. The threshold region is characterized by stringent phase-space constraints that are reflected in large perturbative…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
Probabilistic graphical models have emerged as a powerful modeling tool for several real-world scenarios where one needs to reason under uncertainty. A graphical model's partition function is a central quantity of interest, and its…
In this paper, we construct a type of interacting particle systems to approximate a class of stochastic different equations whose coefficients depend on the conditional probability distributions of the processes given partial observations.…
We present Quantum Monte Carlo simulations of the soft-core bosonic Hubbard model with a ring exchange term K. For values of K which exceed roughly half the on-site repulsion U, the density is a non-monotonic function of the chemical…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…
We derive the asymptotic behavior of the radial distribution function $g(x)$ for one-dimensional (1D) hard-rod systems and related quasi-one-dimensional geometries at high packing fractions using Laplace transform techniques and pole…
In a previous work a procedure was decribed for dividing the $3 \times N$-dimensional conformational space of a molecular system into a number of discrete cells, this partition allowed the building of a combinatorial structure from data…
Auger decay is a relaxation process of core-vacant states in atoms and molecules, in which one valence electron fills the core vacancy while a second one is emitted. These states pose a challenge to electronic-structure theory, because they…
We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise…
Gaussian distribution is commonly used as a good approximation to study the trapped one-component Bose-condensed atoms with relatively small nonlinear effect. It is not adequate in dealing with the one-component system of large nonlinear…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
Divergence-free (div-free) and curl-free vector fields are pervasive in many areas of science and engineering, from fluid dynamics to electromagnetism. A common problem that arises in applications is that of constructing smooth approximants…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio…