相关论文: Quantum Density Mechanics: Accurate, purely densit…

Quantum Optimal Control Theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in Hilbert space. This theory must be…

Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…

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…

A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave…

We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…

High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…

The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

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…

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…