相关论文: Minimally-corrected partial atomic charges for non…
Recently the nonlocal coherent-potential approximation (NLCPA) has been introduced by Jarrell and Krishnamurthy for describing the electronic structure of substitutionally disordered systems. The NLCPA provides systematic corrections to the…
Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…
Lipschitz constants for linear MPC are useful for certifying inherent robustness against unmodeled disturbances or robustness for neural network-based approximations of the control law. In both cases, knowing the minimum Lipschitz constant…
Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
Convolutional precoding in polarization-adjusted convolutional (PAC) codes is a recently introduced variant of polar codes. It has demonstrated an effective reduction in the number of minimum weight codewords (a.k.a error coefficient) of…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
Non-commutative corrections to the MIC-Kepler System (i.e. hydrogen atom in the presence of a magnetic monopole) are computed in Cartesian and parabolic coordinates. Despite the fact that there is no simple analytic expression for…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…
Little Higgs theories, in which the Higgs particle is realized as the pseudo-Goldstone boson of an approximate global chiral symmetry have generated much interest as possible alternatives to weak scale supersymmetry. In this paper we…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We describe an initial implementation of an electrostatic Particle-in-Cell (ES-PIC) module with adaptive Cartesian mesh in our Unified Flow Solver framework. Challenges of PIC method with cell-based adaptive mesh refinement (AMR) are…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
In this paper, the electrical characteristics of the Gaseous Electronics Conference (GEC) reference cell with impedance matching are investigated through a two-dimensional electrostatic implicit Particle-in-Cell/Monte Carlo Collision…
The Regge-pole calculated low-energy electron elastic total cross sections (TCSs) for Cm and No, characterized generally by negative-ion formation, shape resonances and Ramsauer-Townsend(R-T) minima, exhibit atomic and fullerene molecular…
We have obtained an electromagnetic PIC (EM-PIC) algorithm based on time-space-extended particle in cell model. In this model particles are shaped objects extended over time and space around Lagrangian markers. Sources carried by these…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…