相关论文: Electrostatic Point Charge Fitting as an Inverse P…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
Low-rank tensor methods for the approximate solution of second-order elliptic partial differential equations in high dimensions have recently attracted significant attention. A critical issue is to rigorously bound the error of such…
In this paper, we consider the adaptive linear quadratic Gaussian control problem, where both the linear transformation matrix of the state $A$ and the control gain matrix $B$ are unknown. The proposed adaptive optimal control only assumes…
We study two inverse problems on a globally hyperbolic Lorentzian manifold $(M,g)$. The problems are: 1. Passive observations in spacetime: Consider observations in a neighborhood $V\subset M$ of a time-like geodesic $\mu$. Under natural…
We establish the large central charge behaviour of the entanglement negativity for a mixed state configuration of a single interval enclosed between two intervals in a holographic $CFT_{1+1}$. To this end we utilize the monodromy technique…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
Convergence acceleration of flow simulations to their steady states at lower Mach numbers can be achieved via preconditioning the lattice Boltzmann (LB) schemes that alleviate the associated numerical stiffness, which have so far been…
It is known that the $(a,c)$ central charges in four-dimensional CFTs are linear combinations of the three independent OPE coefficients of the stress-tensor three-point function. In this paper, we adopt the holographic approach using AdS…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…
We present the formalism of Time-dependent Exchange Perturbation Theory (TDEPT) built to all orders of perturbation, for the arbitrary time dependency of perturbation. The theory takes into account the rearrangement of electrons among…
We present a formulation of Quantum Electrodynamics in terms of an antisymmetric tensor gauge field. In this formulation the topological current of this field appears as a source for the electromagnetic field and the topological charge…
Computer models are commonly used to represent a wide range of real systems, but they often involve some unknown parameters. Estimating the parameters by collecting physical data becomes essential in many scientific fields, ranging from…
We investigate the thermodynamics and thermodynamic geometry of several Anti--de Sitter black hole solutions arising from nonlinear electromagnetic theories, namely the ModMax, nonlinear electrodynamics (NED), and Euler--Heisenberg AdS…
Electron instabilities in the Hubbard model with the next nearest neighbor coupling are calculated by exact diagonalization in finite, two-dimensional Betts cells (lattices). A viable spin and charge coherent pairing, signaled by quantum…
Electrostatic theory preserves charges, but allows dipolar excitations. Elasticity theory preserves dipoles, but allows quadrupolar (Eshelby like) plastic events. Charged amorphous granular systems are interesting in their own right; here…
In several geophysical applications, such as full waveform inversion and data modelling, we are facing the solution of inhomogeneous Helmholtz equation. The difficulties of solving the Helmholtz equa- tion are two fold. Firstly, in the case…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…