Related papers: Design of Force Fields from Data at Finite Tempera…
We study the modification by the presence of a plane wall of energy level shifts of two-level atoms which are in multipolar coupling with quantized electromagnetic fields in a thermal bath in a formalism which separates the contributions of…
Quantum theory predicts the existence of the Casimir force between macroscopic bodies, due to the zero-point energy of electromagnetic field modes around them. This quantum fluctuation-induced force has been experimentally observed for…
In this study, internal energy (U), electric field (E) and particle number (N) which specify the system quantities i.e. thermodynamical quantities for the proteins. In the frame of thermodynamical formalism, the relation between the heat…
We present a quantum theory of Casimir forces between perfect electrical conductors, based on quantum electrodynamics and quantum statistical physics. This theory utilizes Kapusta's finite-temperature field theory, combined with the…
We sense the motion of a trapped atomic ion using a sequence of state-dependent ultrafast momentum kicks. We use this atom interferometer to characterize a nearly-pure quantum state with $n=1$ phonon and accurately measure thermal states…
Projectile like fragments emerging from heavy ion collision have an excitation energy which is often labeled by a temperature. This temperature was recently calculated using a geometric model. We expand the geometric model to include also…
We investigate the force acting between two parallel plates held at different temperatures. The force reproduces, as limiting cases, the well known Casimir-Lifshitz surface-surface force at thermal equilibrium and the surface-atom force out…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
We propose a novel method to optimize existing force-field parameters for protein systems. The method consists of minimizing the summation of the square of the force acting on each atom in the proteins with the structures from the Protein…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
In a large class of factorizing scattering models, we construct candidates for the local energy density on the one-particle level starting from first principles, namely from the abstract properties of the energy density. We find that the…
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
In this paper, electrothermal field phenomena in electronic components are considered. This coupling is tackled by multiphysical field simulations using the Finite Integration Technique (FIT). In particular, the design of bonding wires with…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
Thermal conduction force plays a crucial role in manipulating the local thermal conductivity of crystals. However, due to the diffusive nature of thermal conduction, investigating the force effect is challenging. Recently, researchers have…
Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…
The native structures of proteins, except for notable exceptions of intrinsically disordered proteins, in general take their most stable conformation in the physiological condition to maintain their structural framework so that their…
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…
Via numerical simulations and analytical calculations, depletion forces are studied in mixtures of small and big particles that interact via soft repulsive potentials. While big particles are spherical, small particles are nonspherical with…
We propose experimental methods to engineer reservoirs at arbitrary temperature which are feasible with current technology. Our results generalize to mixed states the possibility of quantum state engineering through controlled decoherence.…