Related papers: Quantum Stress: Density Functional Theory Formulat…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
These are notes for lectures delivered at the NATO ASI on Dynamics in Leiden, The Netherlands, in July 1998. The quantum kinetic theory for noninteracting electrons in a disordered solid is introduced and discussed. We first use many-body…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
A new representation of Quantum Gravity is developed. This formulation is based on an extension of the group of loops. The enlarged group, that we call the Extended Loop Group, behaves locally as an infinite dimensional Lie group. Quantum…
Here, we develop a comprehensive quantum theory for the phenomenon of quantum friction. Based on a theory of macroscopic quantum electrodynamics for unstable systems, we calculate the quantum expectation of the friction force, and link the…
The illustrative wave function for a quantum disentangled liquid (QDL) composed of light and heavy particles is examined within numerical simulations. Initial measurement on light particles gives rise to the volume law of the entanglement…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
Quantum decision theory (QDT) is a recently developed theory of decision making based on the mathematics of Hilbert spaces, a framework known in physics for its application to quantum mechanics. This framework formalizes the concept of…
A causal, non-Hermitian, renormalizable, local, unitary and Lorentz convariant formulation of Quantum Theory (QT) (= Quantum Mechanics (QM) and Quantum Field Theory (QFT)) is developed which is free of formalistic problems we face in the…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Quantum energy inequalities (QEIs) are state-independent lower bounds on weighted averages of the stress-energy tensor, and have been established for several free quantum field models. We present rigorous QEI bounds for a class of…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
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,…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…