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A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The…
Layered two-dimensional van der Waals (vdW) semiconductors and their heterostructures have been shown to exhibit positive photoconductance (PPC) in many studies. A few recent reports have demonstrated negative photoconductance (NPC) as well…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
Metal-Nb$_{2}$O$_{5-x}$-metal memdiodes exhibiting rectification, hysteresis, and capacitance are demonstrated for applications in neuromorphic circuitry. These devices do not require any post-fabrication treatments such as filament…
Tunable plasmonic resonances across the visible and near infrared spectra have provided novel ways to develop next-generation nanophotonic devices. In this study, by using optothermally controllable phase-changing material (PCM), we…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
This paper presents a systematic evaluation of the ability of theoretical models to reproduce experimental Gamow-Teller transition strength distributions measured via (n,p)-type charge-exchange reactions at intermediate beam energies. The…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally-efficient and otherwise-accurate density functional approximations (DFAs). Evaluating a semi-local DFA non-self-consistently on the…
Van der Waals (vdW) heterostructures made of two-dimensional materials have been demonstrated to be versatile architectures for optoelectronic applications due to strong light-matter interactions. However, most of light-controlled phenomena…
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry and functional materials to name a few. Yet, their computational description generally neglects finite…
The processability and optoelectronic properties of organic semiconductors can be tuned and manipulated via chemical design. The substitution of the alkyl side chains by oligoethers has recently been successful for applications such as…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…
Whether it is for shielding applications or for safety criticality studies, numerically solving the neutron transport equation with a good accuracy requires to precisely estimate the Doppler broadened elastic scattering kernel in the…
Parameter-efficient fine-tuning approaches have recently garnered a lot of attention. Having considerably lower number of trainable weights, these methods can bring about scalability and computational effectiveness. In this paper, we look…
A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…
Quantum repeaters constitute a promising platform for enabling long distance quantum communication and may ultimately serve as the backbone of a secure quantum internet, a scalable quantum network, or a distributed quantum computer. An…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…