Related papers: Restoring the density-gradient expansion for excha…
The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…
We investigate the replica theory of the liquid-glass transition for a binary mixture of large and small additive hard spheres. We consider two different ans\"atze for this problem: the frozen glass ansatz (FGA) in whichs the exchange of…
Recovering unbiased kinetic and thermodynamic observables from the enhanced sampling simulations is a central challenge in rare-event sampling. Classical Girsanov Reweighting (GR) offers a principled solution by yielding exact pathwise…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
We introduce Probabilistic Gaussian Homotopy (PGH), a probability-space continuation framework for nonconvex optimization. Unlike classical Gaussian homotopy, which smooths the objective and uniformly averages gradients, PGH deforms the…
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole…
If gradient systems depend on a microstructure, we want to derive a macroscopic gradient structure describing the effective behavior of the microscopic effects. We introduce a notion of evolutionary Gamma-convergence that relates the…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…
Inspired by experimental observations of Pt(111) surfaces reconstruction at the Pt/graphene (Gr) interfaces with ordered vacancy networks in the outermost Pt layer, the mechanism of the surface reconstruction is investigated by…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
Epitaxial GaAs quantum dots grown by droplet etching have recently shown excellent properties as sources of single photons as well as entangled photon pairs. Integration in some nanophotonic structures requires surface-to-dot distances of…
Generalized Advantage Estimation (GAE) has been used to mitigate the computational complexity of reinforcement learning (RL) by employing an exponentially weighted estimation of the advantage function to reduce the variance in policy…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
A discrete-to-continuum analysis for free-boundary problems related to crystalline films deposited on substrates is performed by $\Gamma$-convergence. The discrete model here introduced is characterized by an energy with two contributions,…
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor…