Related papers: Quantum Monte Carlo, Density Functional Theory, an…
Accurate equations of state (EOS) and plasma transport properties are essential for numerical simulations of warm dense matter encountered in many high-energy-density situations. Molecular dynamics (MD) is a simulation method that generates…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
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…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
Diamond is used extensively as a component in high energy density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first principles theoretical…
Quantum Monte Carlo calculations of the relaxation energy, pair-correlation function, and annihilating-pair momentum density are presented for a positron immersed in a homogeneous electron gas. We find smaller relaxation energies and…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
We explore the consequences of imposing robust thermodynamic constraints arising from perturbative Quantum Chromodynamics (QCD) when inferring the dense-matter equation-of-state (EOS). We find that the termination density, up to which the…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different…
We present diffusion Monte Carlo (DMC) and path-integral Monte Carlo (PIMC) calculations of a one-dimensional Bose system with realistic interparticle interactions in a periodic external potential. Our main aim is to test the predictions of…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
We perform \emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the…
At very high densities, QCD is in the color-flavor-locked phase, which is a color-superconducting phase. The diquark condensates break chiral symmetry in the same way as it is broken in vacuum QCD and gives rise to an octet of…