Related papers: Scalable Computation of $\mathcal{H}_\infty$ Energ…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
A benchmark-quality potential energy curve is reported for the H$_3$ system in collinear nuclear configurations. The electronic Schr\"odinger equation is solved using explicitly correlated Gaussian (ECG) basis functions using an optimized…
Nonintegrable systems thermalize, leading to the emergence of fluctuating hydrodynamics. Typically, this hydrodynamics is diffusive. We use the effective field theory (EFT) of diffusion to compute higher-point functions of conserved…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
This paper presents a data-driven, distributionally robust chance-constrained optimization method for estimating the real and reactive power controllability of aggregated distributed energy resources (DER). At the DER-level, a…
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely Dirac invariants, simplifying the treatment of the angular…
The relation between the derivative of the energy with respect to occupation number and the orbital energy, $\partial E/\partial n_i = \epsilon_i$, was first introduced by Slater for approximate total energy expressions such as Hartree-Fock…
The letter proposes an adaptive model reduction approach based on tensor decomposition to speed up time-domain power system simulation. Taylor series expansion of a power system dynamic model is calculated around multiple equilibria…
The computation of Kronecker coefficients is a challenging problem with a variety of applications. In this paper we present an approach based on methods from symplectic geometry and residue calculus. We outline a general algorithm for the…
We present a method for the nonparametric estimation of the drift function of certain types of stochastic differential equations from the empirical density. It is based on a variational formulation of the Fokker-Planck equation. The…
We study the thermodynamics of open systems weakly driven out-of-equilibrium by nonconservative and time-dependent forces using the linear regime of stochastic thermodynamics. We make use of conservation laws to identify the potential and…
Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…
Motivated by constraints on the dark energy equation of state from supernova-data, we propose a formalism for the Bayesian inference of functions: Starting at a functional variant of the Kullback-Leibler divergence we construct a functional…
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…
We present a method for computing actions of the exponential-like $\varphi$-functions for a Kronecker sum $K$ of $d$ arbitrary matrices $A_\mu$. It is based on the approximation of the integral representation of the $\varphi$-functions by…
We consider power-behaved contributions to hard processes in QCD arising from non-perturbative effects at low scales which can be described by introducing the notion of an infrared-finite effective coupling. Our method is based on a…
We develop an energy calculation algorithm leveraging quantum phase difference estimation (QPDE) scheme and a tensor-network-based unitary compression method in the preparation of superposition states and time-evolution gates. Alongside its…
This paper is concerned with risk-sensitive performance analysis for linear quantum stochastic systems interacting with external bosonic fields. We consider a cost functional in the form of the exponential moment of the integral of a…
This paper is concerned with a class of open quantum systems whose dynamic variables have an algebraic structure, similar to that of the Pauli matrices pertaining to finite-level systems. The system interacts with external bosonic fields,…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…