相关论文: Electronic-enthalpy functional for finite systems …

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

It is shown that the von Neumann entropy, a measure of quantum entanglement, does have its classical counterpart in thermodynamic systems, which we call partial entropy. Close to the critical temperature the partial entropy shows perfect…

This work presents a general unifying theoretical framework for quantum non-equilibrium systems. It is based on a re-statement of the dynamical problem as one of inferring the distribution of collision events that move a system toward…

Entropy is one of the most fundamental quantities in physics. For systems with few degrees of freedom, the value of entropy provides a powerful insight into its microscopic dynamics, such as the number, degeneracy and relative energies of…

The timescale of electronic cooling is an important parameter controlling the performance of devices based on quantum materials for optoelectronic, thermoelectric and thermal management applications. In most conventional materials, cooling…

We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe timescales from attoseconds…

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

We present a method to measure the von Neumann entanglement entropy of ground states of quantum many-body systems which does not require access to the system wave function. The technique is based on a direct thermodynamic study of…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

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…

In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems…

Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…

We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…

We develop a general methodology for numerical computations of electromagnetic (EM) fields and forces in matter, based on solving the macroscopic Maxwell's equations in real space and adopting the Maxwell Stress Tensor formalism. Our…

Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

Quantum inertial sensors test general relativity, measure fundamental constants, and probe dark matter and dark energy in the laboratory with outstanding accuracy. Their precision relies heavily on carefully choreographed quantum control of…