Related papers: Density functionals and Kohn-Sham potentials with …
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
We show that the time evolution of the wave function of a quantum mechanical many particle system can be implemented very efficiently on a quantum computer. The computational cost of such a simulation is comparable to the cost of a…
We report an efficient quantum algorithm for estimating the local density of states (LDOS) on a quantum computer. The LDOS describes the redistribution of energy levels of a quantum system under the influence of a perturbation. Sometimes…
Quantum computing offers the promise of speedups for scientific computations, but its application to reacting flows is hindered by nonlinear source terms, the challenges of time-dependent simulations, and the difficulty of extracting…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Quantum computing not only holds the potential to solve long-standing problems in quantum physics, but also to offer speed-ups across a broad spectrum of other fields. However, due to the noise and the limited scale of current quantum…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The implementation and practicality of quantum algorithms highly hinge on the quality of operations within a quantum processor. Therefore, including realistic error models in quantum computing simulation platforms is crucial for testing…
Quantum computers have the opportunity to be transformative for a variety of computational tasks. Recently, there have been proposals to use the unsimulatably of large quantum devices to perform regression, classification, and other machine…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron…