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The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density functionals is plagued by a self-interaction error which…
Plasma supports collective modes and particle-wave interactions that leads to complex behavior in inertial fusion energy applications. While plasma can sometimes be modeled as a charged fluid, a kinetic description is useful towards the…
Numerical studies of phase transitions in statistical and quantum lattice models provide crucial insights into the corresponding Conformal Field Theories (CFTs). In higher dimensions, comparing finite-volume numerical results to…
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which allows to decrease the computational expanses. 3DRISM…
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…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
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…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
We conjecture the inversion relations for thermalized solvable interaction round the face (IRF) two dimensional lattice models. We base ourselves on an ansatz for the Baxterization described by the author in the 90's. We solve these…
We develop a provably energy stable discontinuous Galerkin spectral element method (DGSEM) approximation of the perfectly matched layer (PML) for the three and two space dimensional (3D and 2D) linear acoustic wave equations, in first order…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We compare three iterative pressure correction schemes for solving the Navier-Stokes equations with a focus on exactly divergence free solution with higher order discontinuous Galerkin discretisations. The investigated schemes are the…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions of catalytic systems. A major computational bottleneck in the…
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…