相关论文: Concerning the differentiability of the energy fun…

Symmetric quantum signal processing provides a parameterized representation of a real polynomial, which can be translated into an efficient quantum circuit for performing a wide range of computational tasks on quantum computers. For a given…

There are several definitions of energy density in quantum mechanics. These yield expressions that differ locally, but all satisfy a continuity equation and integrate to the value of the expected energy of the system under consideration.…

Solving the Schr\"odinger equation is key to many quantum mechanical properties. However, an analytical solution is only tractable for single-electron systems. Recently, neural networks succeeded at modeling wave functions of many-electron…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…

The quasiparticle wavefunction of a many-electron system is traditionally defined as the eigenfunction of the quasiparticle eigenvalue equation involving the self-energy. In this article a new concept of a quasiparticle wavefunction is…

Quantum phase estimation is a core task in quantum technologies ranging from metrology to quantum computing, where it appears as a key subroutine in various algorithms. Here, we quantitatively connect the performance of phase estimation…

This work focuses on the high carbon emissions generated by deep learning model training, specifically addressing the core challenge of balancing algorithm performance and energy consumption. It proposes an innovative two-dimensional…

Explicit expressions for quantum fluctuations of energy in subsystems of a hot relativistic gas of spin-$1/2$ particles are derived. The results depend on the form of the energy-momentum tensor used in the calculations, which is a feature…

In this work, we show that the quantum coherence among non-degenerate energy subspaces (CANES) is essential for the energy flow in any quantum system. CANES satisfies almost all of the requirements as a coherence measure, except that the…

We have designed a new method to fit the energy and atomic forces using a single artificial neural network (SANN) for any number of chemical species present in a molecular system. The traditional approach for fitting the potential energy…

We present a Kernel Ridge Regression (KRR) based supervised learning method combined with Genetic Algorithms (GAs) for the calculation of quasiparticle energies within Many-Body Green's Functions Theory. These energies representing…

We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for…

Hypergraphs are a powerful abstraction for representing higher-order interactions between entities of interest. To exploit these relationships in making downstream predictions, a variety of hypergraph neural network architectures have…

A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…

One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…

For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…

The weak energy condition is known to fail in general when applied to expectation values of the the energy momentum tensor in flat space quantum field theory. It is shown how the usual counter arguments against its validity are no longer…

In this manuscript, we investigate the exact bound state solution of the Klein-Gordon equation for an energy-dependent Coulomb-like vector plus scalar potential energies. To the best of our knowledge, this problem is examined in literature…