Related papers: Revised self-consistent continuum solvation in ele…
PCMSolver is an open-source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver…
Pairing plays a central role in nuclear systems. The simplest model for the pairing is the constant-pairing Hamiltonian. The aim of the present paper is to include the continuum single particle level density in the constant pairing…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
The pairing Hamiltonian constitutes an important approximation in many- body systems, it is exactly soluble and quantum integrable. On the other hand, the continuum single particle level density (CSPLD) contains information about the…
The Covariant Phase Space Formalism (CPSF) provides a robust framework for deriving symplectic structures and surface charges in diffeomorphism-invariant theories. By construction, the CPSF operates on two distinct manifolds: the spacetime…
We develop a numerical method for solving the acoustic wave equation in covariant form on staggered curvilinear grids in an energy conserving manner. The use of a covariant basis decomposition leads to a rotationally invariant scheme that…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…
In this paper within a field-theoretical approach taking into account explicitly a co-solvent with a nonzero dipole and a polarizability tensor, we derive a modified Poisson-Boltzmann equation. Applying the modified Poisson-Boltzmann…
Poisson-Boltzmann (PB) theory is the classic approach to soft matter electrostatics which has been applied to numerous problems of physical chemistry and biophysics. Its essential limitations are the neglect of correlation effects and of…
The accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the governing equations simultaneously, have…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
The simulation of strongly correlated many-electron systems is one of the most promising applications for near-term quantum devices. Here we use a class of eigenvalue solvers (presented in Phys. Rev. Lett. 126, 070504 (2021)) in which a…
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity.…
Recently, a novel bifurcation technique known as the deflated continuation method (DCM) was applied to the single-component nonlinear Schr\"odinger (NLS) equation with a parabolic trap in two spatial dimensions. The bifurcation analysis…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
We propose an autonomous quantum error correction scheme using squeezed cat (SC) code against the dominant error source, excitation loss, in continuous-variable systems. Through reservoir engineering, we show that a structured dissipation…