Related papers: Optimized effective potential forces with the plan…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
A Hamiltonian effective potential (the logarithm of the square of the wave functional) is defined and calculated at the tree and one loop levels in a $\phi^4$ scalar field theory. The loop expansion for eigenfunctionals is equivalent to the…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
By exploiting freedoms in the definitions of 'correlation', 'exchange' and 'Hartree' physics in ensemble systems we better generalise the notion of 'exact exchange' (EXX) to systems with fractional occupations functions of the frontier…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
The aim of this work is to develop a formal semi-analytical model using the modal expansion method in cylindrical coordinates to calculate the optical/electromagnetic (EM) radiation force-per-length experienced by an infinitely long…
Ergodic Optimization is the process of finding invariant probability measures that maximize the integral of a given function. It has been conjectured that "most" functions are optimized by measures supported on a periodic orbit, and it has…
Probabilistic optimal power flow (POPF) is an important analytical tool to ensure the secure and economic operation of power systems. POPF needs to solve enormous nonlinear and nonconvex optimization problems. The huge computational burden…
We study the off-policy evaluation (OPE) problem in reinforcement learning with linear function approximation, which aims to estimate the value function of a target policy based on the offline data collected by a behavior policy. We propose…
The optimal power flow (OPF) is an optimization model dedicated to the development of computational tools used for the planning and operation of electric power systems (EPS). In this work, based on the polar formulation, an extended convex…
In this paper, we apply the effective potentials in the localization landscape theory (Filoche et al., 2012, Arnold et al., 2016) to study the spectral properties of the incommensurate systems. We uniquely develop a plane wave method for…
Latent force models, a class of hybrid modeling approaches, integrate physical knowledge of system dynamics with a latent force - an unknown, unmeasurable input modeled as a Gaussian process. In this work, we introduce two optimal state…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
We study the position estimation of a mechanical oscillator undergoing both detuned parametric amplification and continuous quantum measurement. This model, which can be utilised to produce squeezed states, is applied to a general…