Computational Physics
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
Efforts to map atomic-scale chemistry at low doses with minimal noise using electron microscopes are fundamentally limited by inelastic interactions. Here, fused multi-modal electron microscopy offers high signal-to-noise ratio (SNR)…
Electrons are the carriers of heat and electricity in materials, and exhibit abundant transport phenomena such as ballistic, diffusive, and hydrodynamic behaviors in systems with different sizes. The electron Boltzmann transport equation…
Machine-learned interatomic potentials (MLIPs) are typically trained on datasets that encompass a restricted subset of possible input structures, which presents a potential challenge for their generalization to a broader range of systems…
The work is devoted to the formation energy calculations of intrinsic defects in silicon based on the GW method and the Galitskii-Migdal formula. The two methods for calculating the electronic response function are applied. The first one…
Solving the quantum many-body Schr\"odinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum…
The Domany Kinzel (DK) model encompasses several types of non-equilibrium phase transitions, depending on the selected parameters. We apply supervised, semi-supervised, and unsupervised learning methods to studying the phase transitions and…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…
The viscoelastic response of backsheet materials significantly affects the durability of the photovoltaic (PV) module. In this study, the viscoelastic response of commercially available backsheet materials is experimentally characterized…
By use of a special wave function derived from similarly transformed propagators, this work shows that the energy of a thousand spin-balanced fermions in a three-dimensional harmonic potential can be accurately computed using the Monte…
The direct integration of the harmonic oscillator path integral obscures the fundamental structure of its discrete, imaginary time propagator (density matrix). This work, by first proving an operator identity for contracting two free…
We present a data-driven method to learn stochastic reduced models of complex systems that retain a state-dependent memory beyond the standard generalized Langevin equation (GLE) with a homogeneous kernel. The constructed model naturally…
In this paper the simplified double-spherical harmonics SDPN, approximation of the neutron transport equation is proposed. The SDPN equations are derived from the multi-group DPN equations for N=1,2,3 (comparable to the SP3, SP5, and SP7…
Modeling multi-scale collisionless magnetized processes constitutes an important numerical challenge. By treating electrons as a fluid and ions kinetically, the so-called hybrid Particle-In-Cell (PIC) codes represent a promising…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
Physics-informed neural network (PINN) has been a prevalent framework for solving PDEs since proposed. By incorporating the physical information into the neural network through loss functions, it can predict solutions to PDEs in an…
Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However,…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Task specific hyperparameter tuning in reservoir computing is an open issue, and is of particular relevance for hardware implemented reservoirs. We investigate the influence of directly including externally controllable task specific…