Related papers: Infinite-order diagrammatic summation approach to …
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…
Multi-relational learning has received lots of attention from researchers in various research communities. Most existing methods either suffer from superlinear per-iteration cost, or are sensitive to the given ranks. To address both issues,…
The core of this thesis is the path-integral formulation of quantum field theory and its ability to describe strongly-coupled quantum many-body systems of finite size. Collective behaviors can be efficiently described in such systems…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
A generalization of the Chu-Vandermonde convolution is presented and proved with the integral representation method. This identity can be transformed into another identity, which has as special cases two known identities. Another identity…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…
We introduce a novel approach for computing the twist operator correlators (TOC) in two-dimensional conformal field theories (2d CFT) and the closely related isomonodromic tau functions. The method stems from the formal path integral…
A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
This paper presents the design and analysis of a Hybrid High-Order (HHO) approximation for a distributed optimal control problem governed by the Poisson equation. We propose three distinct schemes to address unconstrained control problems…
Coherent state path integrals are applied to a many-body problem for non-relativistic electrons in a central potential and an external magnetic field; however, in comparison to previous coherent state path integrals, we definitely fix the…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
In this paper the old problem of determining the discrete spectrum of a multi-particle Hamiltonian is reconsidered. The aim is to bring a fermionic Hamiltonian for large numbers N of particles by analytical means into a shape such that…
Symplectic integration methods based on operator splitting are well established in many branches of science. For Hamiltonian systems which split in more than two parts, symplectic methods of higher order have been studied in detail only for…
We expose (without proofs) a unified computational approach to integrable structures (including recursion, Hamiltonian, and symplectic operators) based on geometrical theory of partial differential equations. We adopt a coordinate based…
This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
We formally introduce a systematic (de/re)-composition approach, based on the algebraic formalism of "Multi-Dimensional Homomorphisms (MDHs)". Our approach is designed as general enough to be applicable to a wide range of data-parallel…