相关论文: A Correlation Method for Deriving UA Intra-Molecul…
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I show that most of the pitfalls and entanglements for the…
Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
The Boltzmann-Langevin dynamics of harmonic modes in nuclear matter is analyzed within linear-response theory, both with an elementary treatment and by using the frequency-dependent response function. It is shown how the source terms…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
The problem of constructing a guaranteed convergent sequence of corrections to the Hartree--Fock ground state energy of a molecule without storing the many-electron wave function is considered. Several methods based on cumulants are…
We use Molecular Dynamics simulations to study attractive interactions and the underlying ionic correlations between parallel like-charged rods in the absence of additional salt. For a generic bulk system of rods we identify a reduction of…
We show that the de Haas van Alphen effect can be induced in a two dimensional atomic gas by the He-McKellar-Wilkens interaction mediated via an electric dipole moment. Under an appropriate field-dipole configuration, we show that the…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…
Variational wave functions based on a Margenau-Brink cluster model with short range and state dependent correlations, and angular momentum projection are obtained for some nuclei with $12 \leq A \leq 16$. The calculations have been carried…
The wavefunction method provides us with a useful tool to describe electron correlations in solids at the ground state. In this paper we review the recent development of the momentum-dependent local ansatz wavefunction (MLA). It is…
We introduce a general procedure for computing higher-order moments of correlation functions in open quantum systems, extending the scope of our recent work on Memory Kernel Coupling Theory (MKCT) [W. Liu, Y. Su, Y. Wang, and W. Dou,…
We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…
We developed a technique to determine suitable spin models for small embedded clusters of arbitrary geometry by combining the spin-cluster expansion with the relativistic disordered local moment scheme. We present results for uncovered and…
In this work we numerically investigate a new method for the characterization of growing length scales associated with spatially heterogeneous dynamics of glass-forming liquids. This approach, motivated by the formulation of the…
Using a tight binding model we calculate the conductance of monovalent atomic chains for different contact geometries. The leads connected to the chains are modelled as semi-infinite fcc lattices with different orientations and couplings.…
We develop a scheme to exactly evaluate the correlation energy in the random-phase approximation, based on linear response theory. It is demonstrated that our formula is completely equivalent to a contour integral representation recently…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Quantum entanglement provides a novel way to test short distance physics in the non-relativistic regime. We will provide a protocol to {\it potentially} test new physics by bringing two charged massive particle interferometers adjacent to…