相关论文: Recent Progress in the Computational Many-Body The…
We present a detailed study of the coupling-constant-averaged exchange-correlation hole density at a jellium surface, which we obtain in the random-phase approximation (RPA) of many-body theory. We report contour plots of the exchange-only…
A still open issue in many-body theory is the asymptotic behavior of the exchange-correlation energy and potential in the vacuum region of a metal surface. Here we report a numerical study of the position-dependent exchange-correlation…
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…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Quantum information theory has considerably helped in the understanding of quantum many-body systems. The role of quantum correlations and in particular, bipartite entanglement, has become crucial to characterise, classify and simulate…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…
Over the last decade, new developments in Similarity Renormalization Group techniques and nuclear many-body methods have dramatically increased the capabilities of ab initio nuclear structure and reaction theory. Ground and excited-state…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
After the early suggestion by John Pendry to probe unoccupied bands at surfaces through the time reversal of the photoemission process, the inverse-photoemission technique yielded the first conclusive experimental evidence for the existence…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
In this thesis we present new results relevant to two important problems in quantum information science: the development of a theory of entanglement and the exploration of the use of controlled quantum systems to the simulation of quantum…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
We report extensive calculations of the imaginary part of the electron self-energy in the vicinity of the (100) and (111) surfaces of Cu. The quasiparticle self-energy is computed by going beyond a free-electron description of the metal…
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
Collective electronic excitations at metal surfaces are well known to play a key role in a wide spectrum of science, ranging from physics and materials science to biology. Here we focus on a theoretical description of the many-body…
A new method to obtain a local parameterization for the exchange term in the many--body electronic problem is presented. The approach amounts to the introduction of a coordinate dependent electron effective mass. Numerical results for…
The last two decades have seen the emergence of stunning interconnections among various previously remotely related disciplines such as condensed matter, nuclear physics, gravity and quantum information, fueled both by experimental advances…
Many of the fascinating and unconventional properties of several transition-metal compounds with partially filled d-shells are due to strong electronic correlations. While local correlations are in principle treated exactly within the frame…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…