Unified Approach for Molecular Dynamics and Density-Functional Theory Export

@article{citeulike:487650, abstract = {We present a unified scheme that; by combining molecular dynamics and density-functional theory; profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation; thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.}, author = {Car, R. and Parrinello, M.}, citeulike-article-id = {487650}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRLTAO000055000022002471000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aps.org/abstract/PRL/v55/p2471}, citeulike-linkout-2 = {http://dx.doi.org/10.1103/PhysRevLett.55.2471}, citeulike-linkout-3 = {http://adsabs.harvard.edu/cgi-bin/nph-bib_query?bibcode=1985PhRvL..55.2471C}, citeulike-linkout-4 = {http://link.aps.org/abstract/PRL/v55/i22/p2471_1}, citeulike-linkout-5 = {http://link.aps.org/pdf/PRL/v55/i22/p2471_1}, doi = {10.1103/PhysRevLett.55.2471}, journal = {Physical Review Letters}, keywords = {free\_energy, molecular\_dynamics, physics, quantum\_physics}, month = {Nov}, number = {22}, pages = {2471--2474}, posted-at = {2008-04-10 07:07:29}, priority = {2}, publisher = {American Physical Society}, title = {Unified Approach for Molecular Dynamics and Density-Functional Theory}, url = {http://dx.doi.org/10.1103/PhysRevLett.55.2471}, volume = {55}, year = {1985} }

TY - JOUR ID - citeulike:487650 L3 - citeulike-article-id:487650 N2 - We present a unified scheme that; by combining molecular dynamics and density-functional theory; profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation; thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework. IS - 22 JF - Physical Review Letters EP - 2474 TI - Unified Approach for Molecular Dynamics and Density-Functional Theory PB - American Physical Society VL - 55 SP - 2471 KW - free_energy KW - molecular_dynamics KW - physics KW - quantum_physics AU - Car, R AU - Parrinello, M PY - 1985/Nov// UR - http://dx.doi.org/10.1103/PhysRevLett.55.2471 ER -