Related papers: Toward Accurate Adsorption Energetics on Clay Surf…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a prerequisite to understanding the rocky part of the Earth, its…
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
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…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
We present a study of spin-unpolarized and spin-polarized two-dimensional uniform electron liquids using variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions. Ground-state VMC…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…