Related papers: Automated Workflow for Absolute Binding Free Energ…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
Any CNF formula can be decomposed two blocked subsets such that both can be solved by BCE (Blocked Clause Elimination). To make the decomposition more useful, one hopes to have the decomposition as unbalanced as possible. It is often time…
The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox flow battery. In this work,…
Free-energy differences between pairs of end-states can be estimated based on molecular dynamics (MD) simulations using standard pathway-dependent methods such as thermodynamic integration (TI), free-energy perturbation, or Bennett's…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which allows to decrease the computational expanses. 3DRISM…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…
It is well known that closed-form analytical solutions for AC power flow equations do not exist in general. This paper proposes a multi-dimensional holomorphic embedding method (MDHEM) to obtain an explicit approximate analytical AC…
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
Accurate prediction of lithium-ion battery lifespan is vital for ensuring operational reliability and reducing maintenance costs in applications like electric vehicles and smart grids. This study presents a hybrid learning framework for…
We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute…
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…
Ensemble calculations are essential for systems with uncertain data but require substantial increase in computational resources. This increase severely limits ensemble size. To reach beyond current limits, we present a first-order…
Active learning (AL) has emerged as a powerful paradigm for accelerating materials discovery by iteratively steering experiments toward promising candidates, reducing the number of costly synthesis-and-characterization cycles needed to…
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical free energy methods, such as…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…
We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excitations. Standard approaches to construct and diagonalize the…
In this work, we generalize the Balasubramanian-Bax-Franklin-Glynn (BB/FG) permanent formula to account for row multiplicities during the permanent evaluation and reduce the complexity of permanent evaluation in scenarios where such…
Residential homes constitute roughly one-fourth of the total energy usage worldwide. Providing appliance-level energy breakdown has been shown to induce positive behavioral changes that can reduce energy consumption by 15%. Existing…