Related papers: Efficient polarizable QM/MM using the direct react…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
The Radical Pair Mechanism is a canonical model for the magnetosensitivity of chemical reaction processes. The key ingredient of this model is the hyperfine interaction that induces a coherent mixing of singlet and triplet electron spin…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…
Estimating the effective energy, $E_\text{eff}$ of a stationary probability distribution is a challenge for non-equilibrium steady states. Its solution could offer a novel framework for describing and analyzing non-equilibrium systems. In…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and accurate prediction of macroscopic properties from ab initio…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Van der Waals interactions between two neutral but polarizable systems at a separation $R$ much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…