相关论文: Minimal parameter implicit solvent model for ab in…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…
In this paper, we develop an explicit model to predict the DC electrical behavior in ultra-thin surrounding gate junctionless nanowire FET. The proposed model takes into account 2D electrical and geometrical confinements of carrier charge…
Recently, a nonlinear Poisson equation has been introduced to model nonlinear and nonlocal hyperpolarization effects in electrostatic solute-solvent interaction for biomolecular solvation analysis. Due to a strong nonlinearity associated…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field parameters are not only difficult…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters…
We present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated…
The analysis of electromagnetic scattering has long been performed on a discrete representation of the geometry. This representation is typically continuous but {\em not} differentiable. The need to define physical quantities on this…
We report on a computational approach based on the self-consistent solution of the steady-state Boltzmann transport equation coupled with the Poisson equation for the study of inhomogeneous transport in deep submicron semiconductor…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
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…