Related papers: New generation of effective core potentials from c…
The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analyzed. The relative importance of singly- and doubly- excited contributions as well as the effect…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Deploying deep Convolutional Neural Networks (CNNs) is impacted by their memory footprint and speed requirements, which mainly come from convolution. Widely-used convolution algorithms, im2col and MEC, produce a lowered matrix from an…
CrCoNi medium-entropy alloys exhibit exceptional mechanical properties arising from pronounced chemical complexity, including short-range order (SRO), and low stacking fault energy, posing challenges for large-scale atomistic simulations.…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Rate-compatible error-correcting codes (ECCs), which consist of a set of extended codes, are of practical interest in both wireless communications and data storage. In this work, we first study the lower bounds for rate-compatible ECCs,…
A new real-time PC based algorithm and a compact C++ code to operate in a real-time mode with a 48x128 strip double side position sensitive large area silicon radiation detector Micron Semiconductors (UK) are developed and tested. Namely…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We…
Conformal prediction has shown spurring performance in constructing statistically rigorous prediction sets for arbitrary black-box machine learning models, assuming the data is exchangeable. However, even small adversarial perturbations…
Identifying and studying the underlying two-electron interactions that give rise to emergent phenomena is a key step in developing a holistic understanding of quantum materials. This step is hindered by the lack of an experiment that can…
Establishing and maintaining a common time reference across spatially separated devices is a prerequisite for networked quantum experiments and secure communications. Classical two-way timing protocols such as Network Time Protocol (NTP) or…
We present two entanglement concentration protocols (ECPs) for arbitrary three-electron W state based on their charges and spins. Different from other ECPs, in both two ECPs, with the help of the electronic polarization beam splitter (PBS)…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…