Related papers: Improving approximate-optimized effective potentia…
We present an algorithm for learning parametric constraints from locally-optimal demonstrations, where the cost function being optimized is uncertain to the learner. Our method uses the Karush-Kuhn-Tucker (KKT) optimality conditions of the…
The Time Domain-Electric Field Integral Equation (TD-EFIE) and its differentiated version are widely used to simulate the transient scattering of a time dependent electromagnetic field by a Perfect Electrical Conductor (PEC). The time…
In this work we describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle. Starting from Hartree-Fock theory and making use of the free electron-gas model we propose a simple scheme to…
Storage-concerned Optimal Power Flow (OPF) with complementarity constraints is highly non-convex and intractable. In this paper, we propose two generalized sufficient conditions which guarantee no simultaneous charging and discharging (SCD)…
Optimal damping aims at determining a vector of damping coefficients $\nu$ that maximizes the decay rate of a mechanical system's response. This problem can be formulated as the minimization of the trace of the solution of a Lyapunov…
Morse and Ingard give a coupled system of time-harmonic equations for the temperature and pressure of an excited gas. These equations form a critical aspect of modeling trace gas sensors. Like other wave propagation problems, the…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
The energy shaping method, Controlled Lagrangian, is a well-known approach to stabilize the under-actuated Euler Lagrange (EL) systems. In this approach, to construct a control rule, some nonlinear, nonhomogeneous partial differential…
Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
We present a method for the numerical approximation of distributed optimal control problems constrained by parabolic partial differential equations. We complement the first-order optimality condition by a recently developed space-time…
We demonstrate that the finiteness of the limiting values of the lower energy levels of a hydrogen atom under an unrestricted growth of the magnetic field, into which this atom is embedded, is achieved already when the vacuum polarization…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…
A family of collective variables is proposed to perform exact dynamical coarse-graining even in systems without time scale separation. More precisely, it is shown that these variables are not slow in general but they satisfy an overdamped…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
E-variables enable safe and anytime-valid inference, with log-optimal e-variables given by the likelihood ratio of the least favorable distributions (LFDs) when they exist in composite settings. While this unconstrained theory is well…
The virial theorem, and the equipartition theorem in the case of quadratic degrees of freedom, are handy constraints on the statistics of equilibrium systems. Their violation is instrumental in determining how far from equilibrium a driven…