## Search

Now showing items 1-9 of 9

#### A convergent method for linear half-space kinetic equations

(2017-04-23)

We give a unified proof for the well-posedness of a class of linear half-space equations
with general incoming data and construct a Galerkin method to numerically resolve
this type of equations in a systematic way. Our main ...

#### Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

(2017-04-23)

We present a new cubic scaling algorithm for the calculation of the RPA correlation
energy. Our scheme splits up the dependence between the occupied and virtual orbitals
in $\chi^0$ by use of Cauchy's integral formula. This ...

#### A Quantum Kinetic Monte Carlo Method for Quantum Many-body Spin Dynamics

(2017-11-30)

We propose a general framework of quantum kinetic Monte Carlo algorithm, based on
a stochastic representation of a series expansion of the quantum evolution. Two approaches
have been developed in the context of quantum many-body ...

#### Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

(2017-11-30)

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the
infinite swapping limit of a recently proposed multi-level ring polymer representation
is investigated. In the infinite swapping limiting, ...

#### The full configuration interaction quantum Monte Carlo method in the lens of inexact power iteration

(2018-02-14)

In this paper, we propose a general analysis framework for inexact power iteration,
which can be used to efficiently solve high dimensional eigenvalue problems arising
from quantum many-body problems. Under the proposed ...

#### ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

(2017-07-01)

Solving the electronic structure from a generalized or standard eigenproblem is often
the bottleneck in large scale calculations based on Kohn-Sham density-functional theory.
This problem must be addressed by essentially ...

#### Fast algorithm for periodic density fitting for Bloch waves

(2017-04-23)

We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian
operators with periodic potential. The algorithm is based on column selection and
random Fourier projection of the orbital functions. The ...

#### Bold Diagrammatic Monte Carlo in the Lens of Stochastic Iterative Methods

(2017-11-30)

This work aims at understanding of bold diagrammatic Monte Carlo (BDMC) methods for
stochastic summation of Feynman diagrams from the angle of stochastic iterative methods.
The convergence enhancement trick of the BDMC is ...

#### PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory

(2017-04-23)

In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$
for describing complex systems within the Kohn-Sham density functional theory (KSDFT)
framework, after revisiting the physics literature ...