Related papers: Efficient Algorithm for Asymptotics-Based Configur…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
We present a configuration interaction (CI) framework which serves quantitative and conceptual purposes for charge delocalization and electron transfer processes in molecular systems. The electronic Hamiltonian is expressed in a basis of…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
The atomic structure at the interface between two-dimensional (2D) and three-dimensional (3D) materials influences properties such as contact resistance, photo-response, and high-frequency electrical performance. Moir\'e engineering is yet…
Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…
We propose atom interferometers based on quantum droplet (QD), which is also being reported as a superior platform for interferometry. The emphasis has been given to harmonic-oscillator (HO) or ring-shaped potentials. In the HO trap, a…
Automatic reconfiguration of optical filters is the key to novel flexible RF photonic receivers and Software Defined Radios (SDRs). Although silicon photonics (SiP) is a promising technology platform to realize such receivers, process…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
Extreme-scale cosmological simulations have been widely used by today's researchers and scientists on leadership supercomputers. A new generation of error-bounded lossy compressors has been used in workflows to reduce storage requirements…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
We introduce new adaptive schemes for the one- and two-dimensional hyperbolic systems of conservation laws. Our schemes are based on an adaption strategy recently introduced in [{\sc S. Chu, A. Kurganov, and I. Menshov}, Appl. Numer. Math.,…
The fundamental model of a periodic structure is a periodic point set up to rigid motion or isometry. Our recent paper in SoCG 2021 defined isometry invariants (density functions), which are complete in general position and continuous under…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
Coulomb interactions in atomically thin materials are uniquely sensitive to variations in the dielectric screening of the environment, which can be used to control quasiparticles and exotic quantum many-body phases. A static approximation…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
We introduce an approximate phase-space technique to simulate the quantum dynamics of interacting bosons. With the future goal of treating Bose-Einstein condensate systems, the method is designed for systems with a natural separation into…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…