Related papers: Conventional Quantum Chemical Correlation Energy v…
One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…
An investigation of two-time correlation functions is reported within the framework of (i) Stochastic Quantum Mechanics and (ii) conventional Heisenberg-Schr\"odinger Quantum Mechanics. The spectral functions associated with the two-time…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
Deviations from classical physics when distant quantum systems become correlated are interesting both fundamentally and operationally. There exist situations where the correlations enable collaborative tasks that are impossible within the…
Energy correlators are field-theoretically clean and phenomenologically valuable probes of QCD dynamics. We explore the possibility of using the information encoded in the energy correlators of a hadronically decaying electroweak vector…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
In this work we study the correlation energy of the quantized electron gas of uniform density at temperature $T=0$. To do so we utilize methods from classical statistical mechanics. The basis for this is the Feynman path integral for the…
We perform quantum Monte Carlo (QMC) calculations to determine minimum energy pathways of simple chemical reactions, and compare the computed geometries and reaction barriers with those obtained with density functional theory (DFT) and…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
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…
Quantum batteries are anticipated to achieve significant advancements in energy storage capacity. In classical batteries, the energy density at each subsystem reaches its maximum value, denoted as $E_C$, which is determined by dividing the…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
In quantum field theory it is generally known that the energy density may be negative at a given point in spacetime. A number of papers have shown that there is a restriction on this energy density which is called a quantum inequality (QI).…
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.…
Typically in many-body systems the correlation energy, which is defined as the difference between the exact ground state energy and the mean-field solution, has been a measure of the system's total correlations. However, under the quantum…