Related papers: Embedded-Cluster Calculations in a Numeric Atomic …
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We present an immersed boundary method to simulate the creeping motion of a rigid particle in a fluid described by the Stokes equations discretized thanks to a finite element strategy on unfitted meshes, called Phi-FEM, that uses the…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
On the basis of quasipotential method in quantum electrodynamics we calculate corrections of order $\alpha^5$ and $\alpha^6$ to hyperfine structure of S-wave energy levels of muonic deuterium. Relativistic corrections, effects of vacuum…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…