scholarly journals Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

2017 ◽  
Vol 13 (7) ◽  
pp. 3185-3197 ◽  
Author(s):  
Robert M. Parrish ◽  
Lori A. Burns ◽  
Daniel G. A. Smith ◽  
Andrew C. Simmonett ◽  
A. Eugene DePrince ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Open Source ◽  
Structure Program

Psi4: an open-source ab initio electronic structure program

2011 ◽  
Vol 2 (4) ◽  
pp. 556-565 ◽  
Author(s):  
Justin M. Turney ◽  
Andrew C. Simmonett ◽  
Robert M. Parrish ◽  
Edward G. Hohenstein ◽  
Francesco A. Evangelista ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Open Source ◽  
Structure Program ◽  
Ab Initio Electronic Structure

scholarly journals eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

2020 ◽  
Vol 152 (18) ◽  
pp. 184103 ◽  
Author(s):  
Sarai D. Folkestad ◽  
Eirik F. Kjønstad ◽  
Rolf H. Myhre ◽  
Josefine H. Andersen ◽  
Alice Balbi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Open Source ◽  
Multilevel Methods ◽  
Coupled Cluster ◽  
Structure Program

Implementation of an electronic structure program system on the CYBER 205

1985 ◽  
Vol 6 (3) ◽  
pp. 200-208 ◽  
Author(s):  
Reinhart Ahlrichs ◽  
Hans-Joachim Böhm ◽  
Claus Ehrhardt ◽  
Peter Scharf ◽  
Heinz Schiffer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Program System ◽  
Structure Program

tango-95. An electronic structure program for modeling chemisorption

1996 ◽  
Vol 388 ◽  
pp. 209-219
Author(s):  
E.M. Patrito ◽  
P. Paredes Olivera ◽  
Harrell Sellers
Keyword(s):  
Electronic Structure ◽  
Structure Program

scholarly journals PSI3: An open-source Ab Initio electronic structure package

2007 ◽  
Vol 28 (9) ◽  
pp. 1610-1616 ◽  
Author(s):  
T. Daniel Crawford ◽  
C. David Sherrill ◽  
Edward F. Valeev ◽  
Justin T. Fermann ◽  
Rollin A. King ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Open Source ◽  
Ab Initio Electronic Structure

BDF: A relativistic electronic structure program package

2020 ◽  
Vol 152 (6) ◽  
pp. 064113 ◽  
Author(s):  
Yong Zhang ◽  
Bingbing Suo ◽  
Zikuan Wang ◽  
Ning Zhang ◽  
Zhendong Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Program Package ◽  
Structure Program

A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Y. Guo ◽  
W. M. Temmerman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
Numerical Techniques ◽  
Structure Program ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Static Spin ◽  
Self Consistent

ABSTRACTA KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

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