相关论文: The Tersoff potential for extreme environment
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
We consider the Casimir-Polder potential of particles placed inside a metallic cylindrical cavity at finite temperatures, taking account of thermal non-equilibrium effects. In particular, we study how the resonant (thermal non-equilibrium)…
This contribution is a brief introduction to nonthermal effects related to modifications of the interatomic potential upon ultrafast excitation of the electronic system of solids, primarily focusing on the swift heavy ion track problem. We…
Thermodynamics imposes restrictions on what state transformations are possible. In the macroscopic limit of asymptotically many independent copies of a state---as for instance in the case of an ideal gas---the possible transformations…
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…
We present measurements of superconducting transition temperature, resistivity, magnetoresistivity and temperature dependence of the upper critical field of Ta$_4$Pd$_3$Te$_{16}$ under pressures up to 16.4 kbar. All measured properties have…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
A class of left-invariant second order reversible systems with functional parameter is introduced which exhibits the phenomenon of robust integrability: an open and dense subset of the phase space is filled with invariant tori carrying…
The truncation of a pair potential at a distance r_cut is well-known to imply in general an impulsive correction to the pressure and other moments of the first derivatives of the potential. That depending on r_cut the truncation may also be…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
The relation between thermodynamic phase transitions in classical systems and topology changes in their configuration space is discussed for a one-dimensional, analytically tractable solid-on-solid model. The topology of a certain family of…
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment…
Superconducting poly- and single-crystalline samples of Sm1-xThxFeAsO with partial substitution of Sm3+ by Th4+ were synthesized and grown under high pressure and their structural, magnetic and transport properties are studied. The…
Driven by fundamental thermodynamic efficiency considerations, an emerging trend in the energy and propulsion systems is that the working fluid operates at a pressure above the critical pressure. Energy transport is thus accompanied by…
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…
The quest to explore new techniques for the manipulation of topological states simultaneously promotes a deeper understanding of topological physics, and is essential in identifying new ways to harness their unique features. Here, we…
We address the outstanding problem of electron pairing in the presence of strong Coulomb repulsion at small to moderate values of the Coulomb parameter, $r_s \lesssim 2$, and demonstrate that the pseudopotential framework is fundamentally…
Beginning from the semiclassical Hamiltonian, the Fermi pressure and Bohm potential for the quantum hydrodynamics application (QHD) at finite temperature are consistently derived in the framework of the local density approximation with the…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…