Related papers: Linear Response Properties of Solvated Systems: A …
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
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…
Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the $GW$ approximation and the Bethe-Salpeter equation with…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this…
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present formulation of linear response theory for such systems is…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
The problem of a solute described by Quantum Chemistry within a solvent represented as a polarizable continuum model (PCM) is here reformulated in terms of the open quantum systems (OQS) theory. Using its stochastic Schr\"{o}dinger Equation…
The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluation of nuclear gradients and the calculation of IR spectra…
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…